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Organisation for Economic Co-operation and Development

ENV/JM/MONO(2018)27

Unclassified English - Or. English


19 September 2018
ENVIRONMENT DIRECTORATE
JOINT MEETING OF THE CHEMICALS COMMITTEE AND THE WORKING PARTY
ON CHEMICALS, PESTICIDES AND BIOTECHNOLOGY

PRIORITISATION OF CHEMICALS USING THE INTEGRATED


APPROACHES FOR TESTING AND ASSESSMENT (IATA)-BASED
ECOLOGICAL RISK CLASSIFICATION

Series on Testing and Assessment


No. 291

JT03435853

This document, as well as any data and map included herein, are without prejudice to the status of or sovereignty over any territory, to the
delimitation of international frontiers and boundaries and to the name of any territory, city or area.
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OECD Environment, Health and Safety Publications


Series on Testing and Assessment
No. 291

PRIORITISATION OF CHEMICALS USING THE INTEGRATED APPROACHES


FOR TESTING AND ASSESSMENT (IATA)-BASED ECOLOGICAL RISK
CLASSIFICATION

Environment Directorate
ORGANISATION FOR ECONOMIC CO-OPERATION AND
DEVELOPMENT
Paris 2018

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About the OECD

The Organisation for Economic Co-operation and Development (OECD) is an


intergovernmental organisation in which representatives of 36 industrialised countries
in North and South America, Europe and the Asia and Pacific region, as well as the
European Commission, meet to co-ordinate and harmonise policies, discuss issues of
mutual concern, and work together to respond to international problems. Most of the
OECD’s work is carried out by more than 200 specialised committees and working
groups composed of member country delegates. Observers from several countries with
special status at the OECD, and from interested international organisations, attend
many of the OECD’s workshops and other meetings. Committees and working groups
are served by the OECD Secretariat, located in Paris, France, which is organised into
directorates and divisions.
The Environment, Health and Safety Division publishes free-of-charge documents in
twelve different series: Testing and Assessment; Good Laboratory Practice and
Compliance Monitoring; Pesticides; Biocides; Risk Management; Harmonisation
of Regulatory Oversight in Biotechnology; Safety of Novel Foods and Feeds;
Chemical Accidents; Pollutant Release and Transfer Registers; Emission
Scenario Documents; Safety of Manufactured Nanomaterials; and Adverse
Outcome Pathways. More information about the Environment, Health and Safety
Programme and EHS publications is available on the OECD’s World Wide Web site
(www.oecd.org/chemicalsafety/).

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This publication is available electronically, at no charge.

Also published in the Series on testing and Assessment link

For this and many other Environment,


Health and Safety publications, consult the OECD’s
World Wide Web site www.oecd.org/chemicalsafety/

or contact:

OECD Environment Directorate,


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© OECD 2018
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be made to: Head of Publications Service, RIGHTS@oecd.org, OECD, 2 rue André-
Pascal, 75775 Paris Cedex 16, France

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FOREWORD

OECD member countries have been making efforts to expand the use of alternative
methods in assessing chemicals. The OECD has been developing guidance documents
and tools for the use of alternative methods such as (Q)SAR, chemical categories and
Adverse Outcome Pathways (AOPs) as a part of Integrated Approaches for Testing
and Assessment (IATA). There is a need for the investigation of the practical
applicability of these methods/tools for different aspects of regulatory decision-
making, and to build upon case studies and assessment experience across jurisdictions.
The objective of the IATA Case Studies Project is to increase experience with the use
of IATA by developing case studies, which constitute examples of predictions that are
fit for regulatory use. The aim is to create common understanding of using novel
methodologies and the generation of considerations/guidance stemming from these
case studies.
This case study was developed by Canada for illustrating practical use of IATA and
submitted to the 2017 review cycle of the IATA Case Studies Project. This case study
was reviewed by the project team. The document was endorsed at the 2nd meeting of
the Working Party on Hazard Assessment in June 2018.
The following three case studies were also reviewed in the project in 2017 and are
published with this case study:
1. CASE STUDY ON THE USE OF INTEGRATED APPROACHES FOR
TESTING AND ASSESSMENT (IATA) FOR ESTROGENICITY OF THE
SUBSTITUTED PHENOLS CLASSIFICATION, ENV/JM/MONO(2018)26,
Series on Testing & Assessment No. 290.
2. CASE STUDY ON GROUPING AND READ-ACROSS FOR
NANOMATERIALS GENOTOXICITY OF NANO-TiO2,
ENV/JM/MONO(2018)28, Series on Testing & Assessment No. 292.
3. A CASE STUDY ON THE USE OF INTEGRATED APPROACHES FOR
TESTING AND ASSESSMENT FOR SUB-CHRONIC REPEATED-DOSE
TOXICITY OF SIMPLE ARYL ALCOHOL ALKYL CARBOXYLIC
ESTERS: READ-ACROSS, ENV/JM/MONO(2018)29, Series on Testing &
Assessment No. 293.
These case studies are illustrative examples, and their publication as OECD
monographs does not translate into direct acceptance of the methodologies for
regulatory purposes across OECD countries. In addition, these cases studies should not
be interpreted as official regulatory decisions made by the authoring member countries.
A considerations document summarizing the learnings and lessons of the review
experience of the case studies is published with the case studies:
REPORT ON CONSIDERATIONS FROM CASE STUDIES ON
INTEGRATED APPROACHES FOR TESTING AND ASSESSMENT
(IATA) -Third Review Cycle (2017)- ENV/JM/MONO(2018)25, Series on
Testing & Assessment No. 289.

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This document is published under the responsibility of the Joint Meeting of the
Chemicals Committee and Working Party on Chemicals, Pesticides and
Biotechnology.

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TABLE OF CONTENTS

FOREWORD ............................................................................................................................. 6
INTRODUCTION ................................................................................................................... 11
1. PURPOSE............................................................................................................................. 12
2. PRIORITISATION OF CHEMICALS USING AN IATA-BASED ERC
APPROACH ............................................................................................................................. 14
2.1. Data gathering ................................................................................................................. 16
2.2. Hazard and exposure profiling in the ERC approach ...................................................... 16
Hazard profiling.................................................................................................................. 16
Exposure profiling .............................................................................................................. 20
2.3. Preliminary classification of hazard and exposure .......................................................... 21
Preliminary hazard classification criteria ........................................................................... 22
Preliminary exposure classification criteria........................................................................ 24
2.4. Examination and adjustment of preliminary classification ............................................. 26
2.5. Risk classification matrix ................................................................................................ 27
2.6. Adjustment of risk classification ..................................................................................... 28
3. RESULTS OF ERC PRIORITISATION .......................................................................... 30
3.1. ERC results for three example substances ...................................................................... 30
3.2. Summary of the ERC results for 640 organic substances ............................................... 33
3.3. Uncertainties identified in the ERC approach ................................................................. 34
3.4. Conclusion....................................................................................................................... 35
3.5. Future direction ............................................................................................................... 36
4. REFERENCES .................................................................................................................... 37
ANNEX A ................................................................................................................................. 41
Retrospective analysis of prioritisation approaches using PBiT hazard criteria versus the
ERC based on hazard and exposure criteria......................................................................... 42
ANNEX B ................................................................................................................................. 45
List of models and expert systems used in ERC.................................................................... 46
ANNEX C ................................................................................................................................. 50
ERC spreadsheet for evaluation of 640 discrete and UVCB organic substances. .............. 51

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LIST OF TABLES

Table 1. Risk classification matrix according to hazard and exposure classifications .............. 27
Table 2. Ecological Risk Classification for three example substances ...................................... 31
Table 3. Risk classification and regulatory action for 640 organic substances in the third phase
of CMP............................................................................................................................... 33
Table 4. Substances and substance groups prioritised for risk assessment ................................ 34
Table 5. Uncertainties associated with profiling of hazard and exposure in ERC ..................... 34
Table 6. Categorisation criteria for persistence (P), bioaccumulation (B) and inherent toxicity
(iT) ..................................................................................................................................... 42

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LIST OF FIGURES

Figure 1. Framework for the ecological risk classification of 640 organic substances ............. 15
Figure 2. Decision diagram for determining preliminary hazard classification criteria in ERC 23
Figure 3. Decision diagram for determining preliminary exposure classification criteria in
ERC.................................................................................................................................... 25
Figure 4. Comparison of prioritisation results using the PBiT and the ERC approaches .......... 44

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INTRODUCTION

In Canada, the Ecological Risk Classification (ERC) approach, which employs


concepts of an Integrated Approaches for Testing and Assessment (IATA), was used
to prioritise several hundred organic substances. This was done in an effort to identify
ecological priorities for regulatory action with greater efficiency. The ERC is based on
chemical profiling, and is therefore a departure from traditional PBiT criteria-based
prioritisation methods. The application of the ERC approach in prioritisation captures
chemicals that have the greatest potential to cause adverse effects. It also identifies
substances of low concern with increased confidence. Consequently, it enables the use
of tailored regulatory approaches, from time-intensive detailed risk assessment to less
resource-intensive, including class assessment, rapid screening, or tracking of use
patterns and quantities.

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1. PURPOSE

Identifying and prioritizing chemical substances for regulatory action is fundamental


to the management of chemicals. The purpose of this paper is to describe a novel
prioritisation approach based on an IATA, called the Ecological Risk Classification
(ERC) approach, which has been used by Environment and Climate Change Canada
(ECCC) to identify priorities for ecological risk assessment under the Canadian
Environmental Protection Act, 1999 (CEPA) (Canada 1999). This paper focuses on
ecological priorities for chemical risk assessment. An analysis of advantages,
limitations and uncertainties for the ERC approach is presented. Profiles of three
substances, phenol, 2-(1-methylpropyl)-4,6-dinitro- (CAS RN 88-85-7); phosphoric
acid, triphenyl ester (CAS RN 115-86-6); and benzenamine, N-phenyl- (CAS RN 122-
39-4), identified by ERC as high, moderate, and low priorities, respectively, are
provided as examples to illustrate hazard and exposure prioritisation profiles and risk
classification.
Through the 2006 Categorisation (a prioritisation scheme using persistence,
bioaccumulation and inherent toxicity (PBiT) criteria, and consideration of the greatest
potential for exposure to humans or health effects of concern including
carcinogenicity, genotoxicity and developmental or reproductive toxicity), the
Government of Canada identified approximately 4 300 of the 23 000 chemical
substances on the Canadian Domestic Substance List (DSL) as meeting the criteria for
further attention. This could include risk assessment, research and/or measures to
control their use or release. In the first two phases of Chemicals Management Plan
(CMP), nearly 2 800 substances have been addressed (by means of risk assessment
and, as required, risk management), including the highest and moderate priorities
identified as PBiT, and PiT or BiT, respectively. The third phase of the CMP, launched
in May 2016, will address the remaining approximately 1500 priority chemicals by
2020. It is within Canada’s Strategic Approach to International Chemicals
Management (SAICM) commitment to complete assessment of the DSL priorities by
2020 (ECCC [modified 2016a]). Six hundred and forty out of the 1500 priority
chemicals identified for the third phase of CMP are organic substances, and these
include 448 discrete substances and 192 substances of Unknown or Variable
Composition, Complex Reaction Products and Biological Materials (UVCBs).
In the effort to further prioritise and evaluate the 640 organic substances for risk
assessment with greater efficiency, the ERC approach was developed by ECCC
(ECCC 2016).
The ERC is a risk-based prioritisation approach that employs a weighted consideration
of multiple descriptors to establish both the hazard (potency) and the exposure profiles
to determine a risk classification of a chemical substance. Hazard profiles are
established based principally on descriptors regarding mode of toxic action, chemical
reactivity, food web-derived internal toxicity thresholds, bioavailability, and chemical
and biological activity. Descriptors considered in the exposure profiles include
potential emission rate, overall persistence, and long-range transport potential. A risk
matrix is used to assign a low, moderate or high level of potential concern for
substances based on their specific hazard and exposure profiles.

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The various lines of evidence underlying the risk classification in ERC identify
substances as warranting further evaluation of their potential to cause harm to the
environment or as having a low likelihood of causing harm to the environment. The
application of the ERC approach in prioritisation captures chemicals that have the
greatest potential to cause adverse effects, and enables the use of tailored regulatory
approaches, which can vary from detailed risk assessment of individual substances to
less resource-intensive, including class assessment or rapid screening, or to defer to
tracking of use patterns with the goal of priority status re-evaluation as dictated by new
information. The ERC science approach document, which identifies high, moderate
and low risk profiles among the 640 organic substances, was published by ECCC in
July 2016 (ECCC 2016).
While the focus of this paper is on the ERC, a retrospective analysis of prioritisation
approaches using the PBiT criteria and the IATA-based ERC, based on a subset of 433
discrete organic substances of the 640 organic priorities, is presented in Annex A.

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2. PRIORITISATION OF CHEMICALS USING AN IATA-BASED ERC


APPROACH

The ERC is a risk-based approach that uses multiple descriptors for both hazard and
exposure, and applies a weight-of-evidence for determining risk classification. ERC
considers the mechanisms and modes of action through which chemicals exert their
toxicity, and includes non-apical toxicity endpoints. Hazard profiles are established
based principally on the mode of toxic action, chemical reactivity, food web-derived
internal toxicity thresholds, bioavailability, and chemical and biological activity.
Exposure profiles are also composed of multiple descriptors and include substance
quantities in commerce, overall persistence, and long-range transport in air and
environmental emission rates. The various lines of evidence are combined to identify
substances of higher potency and increased potential for exposure in various
environmental media. This approach reduces the overall uncertainty with risk
classification compared to one that relies on a single metric in a single medium (e.g.,
LC50) for classification.
The ERC approach involves the following steps:
a Data gathering
b Hazard and exposure profiling based on several descriptors
c The preliminary classifications of hazard and exposure using qualifiers of 1 , 2
and 3 to rank substances as having low, moderate or high potential for hazard
and exposure
d Examination of the preliminary hazard classification for adjustment based on
consideration of classification consistency, special classes of chemicals (e.g.
quaternary ammonium compounds), potent reactivity, terrestrial hazard, and
margin of exposure
e Assignment of low, moderate or high risk classification according to a risk
classification matrix based on substance hazard and exposure profiles
f Verification of risk classification and, if need, adjustment based on exposure
considerations for near-field exposure and low regional emissions
The framework for the Ecological Risk Classification of organic substances is
illustrated in Figure 1.

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Figure 1. Framework for the ecological risk classification of 640 organic


substances

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2.1. Data gathering

To complete substance hazard and exposure profiles in ERC for the organic chemicals
identified as priorities for regulatory action, various data were collected and generated.
The substance import and manufacture quantities in Canada were gathered from
surveys of Canadian industry for the years 2009 and 2012 (DSL Inventory Updates;
Canada 2009 and 2012). Data on the physical-chemical properties, fate (e.g., chemical
half-lives in various media and biota, partition coefficients, and fish bioconcentration
factors), acute fish ecotoxicity, were collected from scientific literature or empirical
databases (e.g., PhysProp c2013), and were generated using selected Quantitative
Structure Activity Relationship (QSAR), mass-balance, and bioaccumulation models.
Modelled data were generated using various QSAR models and expert systems for all
organic substances with acceptable two-dimensional chemical structures represented
by a simplified molecular-input line-entry system (SMILES) notation. Models and
expert systems used in ERC are listed in Annex B.
For UVCB substances, a single representative chemical structure was chosen to
represent the substance. In many cases, a conservative representative chemical
structure was chosen to represent an entire UVCB substance (e.g., where variation of
the UVCB components was known or predictable). In cases where individual
structures were deemed inappropriate for modelling, a read-across approach was used
to fill-in data gaps.
Data collected and generated for discrete and UVCB organic substances are
summarised in the ERC spreadsheet, provided in Annex C.

2.2. Hazard and exposure profiling in the ERC approach

Profiling of hazard was based on four key hazard descriptors. Additional hazard
descriptors were used as supporting information to verify the quality of the ecotoxicity
data and to gain further understanding of the mode of action. Profiling of exposure was
based on three key descriptors.
In several instances, mainly for complex UVCB organic substances, a manual
classification of hazard and exposure was required due to insufficiency of available
data (see Figure 1). The manual approach was mainly applied to the more complex
UVCB organic substances. In particular, critical data gaps included the lack of
knowledge on the two-dimensional representative structure of a substance, difficult to
model substances falling outside of the models’ domain of applicability, or lack of
empirical data to fulfil data requirements for the ERC. Manual classification involved
consideration of read-across empirical data from close analogues. All hazard low-
concern UVCBs were closely checked for classification consistency and were also
subject to adjustment of risk classification.

Hazard profiling
The aim of hazard profiling was to identify chemicals that are bioavailable and have
the potential to cause adverse effects from interaction with biological tissues through
various mechanisms, including baseline toxicity (non-specific toxicity or narcosis via
cell membrane perturbation) and specific modes of action (e.g., steroid receptor
binding, enzyme inhibition). Non-baseline substances are typically more potent than
chemicals that only exert baseline toxicity, and require lower exposures to exert

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adverse effects. Therefore, recognizing baseline and non-baseline toxicities is useful


for classifying hazardous substances (OECD 2014; Wu et al. 2010; Mackay et al.
2014a), and it is the focus of the substance hazard profile in ERC.
The hazard profiling approach also minimises the chance of underestimating hazard
classification from limited ecotoxicity data based on a single medium of exposure (e.g.,
water) because internal concentrations (body or tissue residues) are also considered.
Hence, exposures and potential risks of chemicals that exhibit bioaccumulation or
biomagnification in food webs are more appropriately evaluated.
ERC hazard profiles are established based mainly on four descriptors, including:
1) Mode of Action (QSAR MoA profiler, CBR Toxicity Ratio)
2) Hazard Assessment Factor (HAF)
3) Chemical reactivity (ER binding, DNA and protein binding)
4) Bioavailability
Additional hazard descriptors were used as supporting evidence for a reactive mode of
action or to verify the quality of the available ecotoxicity data, and did not factor
directly into substance hazard classification. These included:
1) Chemical activity
2) Chemical reactivity (AR binding and EDKB)
3) Bioactivity

1) Mode of Action (MoA)


In ERC, substance MoA was profiled using QSAR structural profiling and critical
body residue (CBR) ratios.
QSAR structural profiling was applied using the OECD Toolbox (2015) which
contains two profilers: the Verharr profiler based on the ToxTree software, and the
OASIS MoA profiler. These profilers categorise MoA based on pass/fail structural
rules.
Mode of action was also determined using critical body residue (CBR) toxicity ratios.
The CBR toxicity ratio refers to the difference in tissue concentration between a
baseline toxicant and a tissue concentration of a chemical exerting a more specific
MoA (e.g., Maeder et al. 2004, Escher et al. 2011, Arnot 2014). A median CBR of 3.0
mmol/kg associated with acute lethality and a median CBR of 0.3 mmol/kg associated
with chronic lethality are used for the acute and chronic thresholds for baseline
narcosis, respectively (McCarty and Mackay 1993, McCarty et al. 2013). Thus, if 3.0
mmol/kg divided by the tissue residue concentration calculated using an acute LC50
(i.e., CBRfishLC50) is greater than 10, a chemical is expected to be more potent than a
narcotic chemical. This is because the concentration in the tissue necessary to cause
death is lower than that for a narcotic chemical. Since CBRs are calculated based on
fish bioconcentration factors (BCF) and fish toxicity data (LC50 values), extrapolation
to other species remains uncertain.

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2) Hazard Assessment Factor (HAF)


The hazard assessment factor (HAF) integrates into a single value environmental
emission rates and chemical fate properties (i.e., environmental degradation half-lives
and biotransformation half-lives in vertebrate species), food web bioaccumulation, and
toxicity (hazard data) (Arnot and Mackay 2008).
HAFs are calculated as the ratio between the dose in representative food web
organisms based on a unit default emission rate (CU) and the dose associated with acute
lethality (CT). HAFs were estimated using the RAIDAR model (RAIDAR 2011) in
aquatic and terrestrial food webs based on a default emission rate (1 kg/hr) to each of
these media, and the calculated CBR values (used also to derive CBR toxicity ratios to
inform the MoA). The HAF can be used to rank chemicals by their intrinsic ability to
result in a dose (indicative of either a narcotic (3 mmol/kg) or non-narcotic mode of
action (less than 3 mmol/kg)), which exceeds a critical internal threshold.
The HAF threshold values in ERC were selected based on examination of HAF
distribution and HAF correlation with higher levels of inherent aquatic toxicity. HAFs
greater than 10-3 represent approximately 23% of the HAF distribution and are
associated with the most potent chemicals and high hazard. HAFs of 10-6 to 10-3
represent approximately 35% of the distribution are associated with potent chemicals
or moderate hazard. HAFs of less than 10-6 are associated with low hazard and less
potent chemicals.

3) Chemical reactivity (ER binding, DNA and protein binding)


Chemical reactivity is a broad term that refers to the ability of a chemical to undergo
changes according to the environmental system in which it resides. Here, we refer to
reactivity as a chemical's potential to undergo interactions with biological tissues
beyond baseline narcotic interactions, i.e., non-specific weak interactions with cell
membrane surfaces. If the chemical has an intrinsic ability to interact with biological
systems through more specific binding mechanisms (hydrogen bonding, charge-
transfer or covalent binding), the potency of the chemicals is expected to be greater
than baseline toxicity (Mackay et al. 2009).
In ERC, profiling of chemical reactivity included protein, DNA, and estrogen receptor
binding, as well and androgen receptor binding (used as supporting information only).
These are generally considered to be precautionary models in that binding results do
not necessarily reflect adverse outcomes.
Profiling of covalent interactions with protein and DNA was conducted using protein
and DNA mechanistic profilers in the OECD QSAR Toolbox (v3.4) (OECD QSAR
Toolbox 2015). Protein binding is typically associated with skin sensitisation in
mammals but has been shown to be indicative of a non-passive mechanism of uptake
and distribution in other organisms (Princz et al. 2014) and to correlate with aquatic
toxicity (Roberts et al. 2010, Schultz et al. 2010). DNA binding can lead to genetic
damage through, for example, adduct formation and is a well-known initiating event
for genotoxicity.
Estrogen receptor (ER) binding was predicted to capture potential endocrine-mediated
effects. ER binding was predicted with the OECD QSAR Toolbox structural rule-
based ER profiler (OECD QSAR Toolbox 2015). The model output classifies
chemicals as binders or non-binders depending on molecular weight and structural
characteristics such as the presence of amino, hydroxyl, and cyclic groups. The model

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outputs provide five qualitative ER binding affinity ranges: very strong, strong,
moderate, weak, and non-binders.

4) Bioavailability
Bioavailability relates the quantity of a substance absorbed by the organism compared
to the quantity of substance to which the organism is exposed. It has been shown that
dietary assimilation efficiency, bioconcentration, bioaccumulation and
biomagnification factors in non-human organisms decrease for substances with higher
log Kow values (above log Kow of approximately 8.0) (Kelly et al. 2004; Arnot and
Gobas 2006; Arnot and Quinn 2014) . Currently, QSAR models are unable to provide
reliable estimates of aquatic toxicity for substances with a log Kow above 8 primarily
due to the lack of observed acute or chronic effects at or above this log K ow. Thus, a
simple rule of log Kow or log D (the log dissociation constant is applied to ionogenic
substances) greater than 10 was used to indicate very low aquatic and terrestrial
bioavailability.

5) Chemical activity
The thermodynamic equilibrium criterion of chemical activity can be used to help
identify substances acting via a baseline MoA as well as more specific MoAs (Mackay
et al. 2009). In ERC, chemical activities were used as supporting information for MoA
profiling and to verify the quality of the available ecotoxicity data.
Here we define chemical activity to be the fraction of solubility in water associated
with median lethal effects (LC50) in aquatic organisms. Chemical activity (unitless)
can be calculated as fish LC50 divided by water solubility. A chemical activity of 0.01
to 0.1 in water has been associated with baseline narcosis (Mackay et al. 2014a).
Calculated activities just below 0.01 could suggest subtle chronic effects and activities
far below 0.01 could suggest a MoA more potent than baseline narcosis. Activities
greater than one indicate a potential error with the ecotoxicity data as solubility limits
in water have been exceeded.
In ERC, chemical activities were calculated for substances with log Kow values greater
than 2 since very soluble substances are not amenable to this approach and their
calculated chemical activities would appear unrealistically low. Due to the lack of
empirical ecotoxicity data, many LC50 values and most water solubility values were
estimated using QSARs; as a result chemical activity estimates can be uncertain.

6) Chemical reactivity (AR binding and EDKB)


Androgen receptor (AR) binding was profiled using the TIMES model (TIMES 2014).
The AR binding results were not used directly to classify hazard in the ERC, because
the domain of applicability of AR binding in the TIMES model is restricted and many
chemicals were identified as being out of the model domain. In silico AR binding
affinities were considered as additional supporting information to gain understanding
of the mode of action. Model outputs are grouped into four relative binding affinity
(RBA) ranges reflecting the chemical potency: highly active with RBA>10%;
moderate with 0.1%<RBA<10%; low with 0.001%<RBA<0.1% and non-active with
RBA<0.001% (LMC Oasis2017).

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The ERC also includes the in vitro assay Endocrine Disruption Knowledge Base
(EDKB) from the US FDA (Ding et al. 2010). EDKB data are used as supporting
information in ERC.

7) Bioactivity
Bioactivity is a broad term meaning the effect of a chemical on any living tissue.
Bioactivity can be determined using high-throughput in vitro assays such as those
developed by the US EPA under the ToxCast and Tox21 programs (US EPA [updated
2016a]). ToxCast screens chemicals in over 700 high-throughput assays that cover a
range of high-level cell responses and approximately 300 signalling pathways (US
EPA [updated 2016b]). A response (i.e., activity) could indicate that a particular
pathway represented by the assay was triggered from the chemical exposure. However,
this does not necessarily represent a definitive adverse outcome, but rather another
type of in vitro level alert (e.g., oxidative stress, mitotic arrest, impaired enzyme
functioning). Consequently, the ERC uses both the ToxCast and Tox21 databases as
supporting information, and not directly to classify hazard. Similarly, the MoATox
database from the US EPA (Baron et al. 2015) was incorporated to provide empirical
insight into mode of toxic action, where information was available.

Exposure profiling
A weighted approach to exposure profiling was used to address the uncertainty
associated with reliance on a single quantitative estimation of chemical release to
define exposure to organisms. This helps to mitigate the possibility of over or
underestimation of risk classification from relying on a single metric (Stahl and
Cimorelli 2013).
In ERC, the purpose of the exposure profile is to determine the probability of
organisms coming into contact with an organic substance released to the aquatic or
terrestrial environment in Canada. Similar to the ERC hazard profile, multiple
descriptors were used to weigh this probability, and included:
1) Quantities in commerce
2) Overall persistence (Pov)
3) Long-range transport in air

1) Quantities in commerce
Data on substance quantities in commerce (kg/yr) were gathered for all 640 organic
substances. These data consist of chemical import and/or manufacture volumes in
Canada, and were collected from recent regulatory surveys for the years 2009 and 2012
(Canada 2009, Canada 2012). Exact import and manufacture quantities reported in
response to the surveys are considered confidential business information, and are
therefore masked by using broad quantity ranges when described.
Quantity data for most of the 640 organic substances came from the 2012 DSL
Inventory Update (Canada 2012). In general, higher chemical quantities can be related
to a higher probability of widespread exposure upon release to the environment. In
ERC, a quantity in commerce of 100 000 kg/year or greater is considered to contribute
to the potential for high exposure.

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2) Overall persistence (Pov)


Environmental presence of a substance is observed by its potential for degradation (i.e.,
persistence), partitioning in environmental media (its fate in the environment as
determined by mass fraction partitioning) and its ability to travel far away from
emission sources (long range transport).
Overall persistence (Pov), rather than medium-specific half-lives, has been advocated
by many environmental chemists as the preferred metric for screening chemicals for
persistence, (e.g., Webster et al. 1998, Gouin et al. 2000; Pennington 2001, Mackay et
al. 2014b; OECD 2004). Pov is the sum of a chemical’s half-lives in all environmental
media weighted by the mass fraction of the chemical in the medium as determined
using a multimedia fate model (Webster et al. 1998; Klasmeier et al. 2006; Wegmann
et al. 2009). Pov only includes the reaction rate of a chemical (i.e., degradation), and
does not consider advection out of a model environment as removal from the
environment.
In ERC, Pov was calculated for 640 organic substances using the RAIDAR model
(RAIDAR 2011) with an assumption of 100% releases to water, given that water
represents the predominant entry point into the environment for industrial chemicals.
A Pov greater than 60 days is considered to be of high potential for exposure. The
value reflects typical persistence criteria for water in some jurisdictions (e.g., 60 days
criteria in the European Union) and chronic aquatic toxicity test durations (i.e., 21
days).

3) Long-range transport in air


The long-range transport potential (LRTP) in air was determined using calculated or
observed air half-lives and air-water partition coefficients (log Kaw). Combining these
substance-specific properties identifies those substances expected to partition to air
and potentially undergo long-range transport. The use of the air half-life is considered
to be a precautionary approach because the deposition of the substance, which could
limit the travel distance in air, is not taken into account. A half-life greater than 2 days
in air and log Kaw greater than 10-6 are considered to represent high exposure potential.
It is noted that long-range transport in water was not considered, owing to the
difficulties of identifying a suitable evaluative receiving water body for environments
across Canada (e.g., the Great Lakes or rivers of varying sizes and depths). Also the
OECD LRTP and Pov Screening Tool (OECD 2009) was not used to model the long-
range transport in air in ERC because the model cannot account for air transport as a
function of releases to water.
2.3. Preliminary classification of hazard and exposure

Classification criteria were developed to assign a numerical score, from 1 to 3, to both


the hazard and exposure profiles of each organic substance. This was done to classify
the organic substances as having low, moderate, or high potential for hazard and for
exposure, where 1 is classified as low, 2 as moderate and 3 as high.
While some of the classification criteria are similar in concept (e.g., HAF and CBR
toxicity ratio), they use different algorithms and are applied for different purposes,
such as in characterizing the mode of action or for determining food web hazard.
Classification criteria are also applied in a step-wise manner to avoid double counting
of descriptors. This provides a precautionary fail-safe mechanism for classification.

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Classification was dependent on the number and type of descriptors triggered in each
profile. The preliminary classification of organic substances was subsequently verified
and adjusted, if required, based on additional hazard descriptors (see Figure 1).

Preliminary hazard classification criteria


Three hazard classification criteria were used to rank organic substances into the 3
preliminary Hazard Classes based on formalised rules. These criteria included:
 Estrogen receptor binding affinity
 CBR toxicity ratio and MoA profile
 Aquatic HAF and log Kow/log D
For classification into a particular Hazard Class at least one hazard criterion must be
met. Each criterion has a specific range associated the particular Hazard Class. Figure
2 is a decision diagram for determining Hazard Class 1, 2 or 3 chemicals based on the
criteria and the formalised rules for each Hazard Class.

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Figure 2. Decision diagram for determining preliminary hazard classification criteria in


ERC

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24 │ ENV/JM/MONO(2018)27

Hazard Class 3 substances are profiled to be the most reactive and potentially the most
potent of the 640 organics. They are identified having the potential to exert "non-
baseline toxicity" or "excess toxicity to baseline", and also include some polar and
non-polar narcotics with high food web accumulation potential.
Toxicity ratios for substances classified as Hazard Class 2 are generally less than 10
suggesting they act through baseline mode of action. However, many also profile as
"reactive unspecified", suggesting some uncertainty with the MoA, and some degree
of potency greater than baseline.
Chemicals classified as Hazard Class 1 are mainly weak acids, ethers, short chain
esters, alcohols, amides and ketones. These groups of substances are generally not
considered to present significant ecological hazard.

Preliminary exposure classification criteria


Preliminary exposure classification criteria used to rank organic substances into the 3
preliminary Exposure Classes were applied according to formalised rules and
included:
 Long-range transport potential in air determined by the half-life in air and log
Kaw
 Overall persistence (Pov) and substance quantity in commerce
For classification into a particular Exposure Class at least one exposure criterion must
be met. Each criterion has a specific range associated the particular Exposure Class.
Exposure Class 1 substances are those that do not meet any of the Class 3 and 2 criteria.
Figure 3 is a decision diagram for determining Exposure Class 1, 2 or 3 chemicals
based on the criteria and the formalised rules for each Exposure Class.

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Figure 3. Decision diagram for determining preliminary exposure classification criteria


in ERC

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Substances classified in Exposure Class 3 are expected to have a longer residence time
in the environment (i.e., longer Pov), may undergo long-range transport in air or have
been imported or manufactured in high quantities in Canada. Therefore, the spatial and
temporal scale of potential exposure in the environment for these chemicals is the
highest.
Classification at Exposure Class 2 captures substances with longer residence time in
the environment (i.e. longer Pov) but lower reported quantities in commerce, or shorter
reaction residence time but greater reported quantities in commerce. Exposure Class 2
substances are not expected to undergo long-range transport in air.
Substances in Exposure Class 1 present a low spatial and/or temporal extent of
potential exposure and are not expected to undergo long-range transport in air.
2.4. Examination and adjustment of preliminary classification

Preliminary classification of hazard and exposure relies heavily on modelled


parameters generated in the ERC approach. While empirical data were used when
available and multiple descriptors for hazard and exposure have been considered in a
tiered weight-of-evidence approach, it is recognised that there is some uncertainty with
the preliminary classification results.
To reduce the potential for over- or under-estimation of hazard in the preliminary
classification five additional judgement rules were applied. They consisted of checking
for classification consistency of chemical classes, manual classification of special
classes of chemicals, accounting for potent reactivity, examining hazard to soil from
application of biosolids and the margin of exposure. These rules were applied outside
of the preliminary classification step to allow for use of judgement when applying them
(such as when a rule is only intended to be applied to a subset of substances) and to
give them additional weight. The preliminary classification could be adjusted based on
any one of the rules, with the first four rules below take precedence over the fifth. In
most cases, the impact of these rules affects substances classified as preliminary
Hazard Class 1 substances, with re-classification to Hazard Class 2, and thus is
precautionary and minimises potential underestimation of risk of low hazard
substances.
1. Classification Consistency: Classification results for substance groups were
examined more closely in cases where a single CAS RN within the group appeared to
be an outlier compared with the other structurally similar members of the group. If
there was sufficient rationale to adjust the outlier result (e.g., due to model error), the
differing classification was adjusted to be consistent with the group.
2. Manual Classification of Special Chemical Classes: To avoid potential error with
current predictive approaches, manual classification to a minimum Hazard Class 2 was
applied to substance classes known to be potent and ionogenic, and typically falling
outside of model domain of applicability. Hazard Class 3 classification was always
retained. Substance classes manually classified in ERC were quaternary ammonium
compounds and nitro musks.
3. Potent Reactivity: If both protein and DNA binding alerts were triggered,
substances were manually classified at minimum as Hazard Class 2.
4. Terrestrial Hazard: This rule considers hazard from agricultural amendment
practice of WWTS biosolids application to soil. If the soil HAF was greater than 10-4,

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substances were manually classified at minimum as Hazard Class 2. This soil HAF
threshold was selected in order to equate it to a preliminary Hazard Class 2 triggered
by the aquatic HAF criterion.
5. Margin of Exposure (MoE) (a ratio of the critical to actual emission rates;
EC/EA):
A margin of exposure (MoE) was determined based on two emission rates, the actual
emission rate (EA), and the critical emission rate (EC) to water generated by the
RAIDAR model (RAIDAR 2011).
The actual emission rate (EA) is the term used in ERC for the emission rate to water
after waste water treatment system (WWTS) removal. EA (kg/yr) to the aquatic
environment was calculated based on the 2012 DSL Inventory Update import or
manufacture volumes (Canada 2012) after determining percentage removal in a
modelled WWTS. The ERC conservatively assumes that 100% of the chemical
quantity reported to be in commerce can be released to a WWTS, without consideration
of the fraction actually released as a function of a substance's use pattern (which would
typically be less than 100%). Removal in WWTS, as a function of biodegradation and
adsorption to biosolids, was estimated using the SimpleTreat model (SimpleTreat
1997). WWTS removal was used to determine the emission rate to water after
treatment as well as the fraction of chemical quantity that could be applied to
agricultural lands in association with biosolids.
The critical emission rate (EC) is the rate of emission to water (kg/yr) that could result
in a risk (i.e., exceed the critical toxicity body burden) to the various representative
species in the food web and the most sensitive aquatic species, identified in the
RAIDAR model. The critical emission rate assumes a default rate (EU) of 1 kg/hr, and
is calculated as EU/HAF.
The ratio of the critical emission rate to actual the emission rate (i.e., EC/EA) provides
a MoE, and is similar to the concept of a MoE used in human health studies.
For baseline substances, if the MoE was greater than 10,000, hazard classification was
lowered to Hazard Class 1. This rule was applied to the preliminary hazard
classification and not the preliminary exposure classification because MoE is
calculated using the aquatic HAF and is therefore most sensitive to the HAF (i.e., a
substance has lower hazard because it cannot reach critical levels in biota associated
with adverse effects).
2.5. Risk classification matrix

Following adjustment of the preliminary hazard and exposure classifications, a risk


matrix was used to classify high, moderate, and low levels of potential for risk. Table
1 lists the possible risk outcomes from combinations of hazard and exposure
classifications. Colours red, yellow and green are used to highlight the high, moderate
and low concern categories, respectively.

Table 1. Risk classification matrix according to hazard and exposure classifications

Hazard Class 1 Hazard Class 2 Hazard Class 3


Exposure Class 1 Low Low Moderate
Exposure Class 2 Low Moderate High
Exposure Class 3 Low Moderate High

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Organic substances of higher risk concern are generally characterised as being more
potent from a hazard perspective and having a greater potential for widespread
continuous exposure. Substances of higher risk concern generally have moderate to
quantities in commerce, have longer reaction residence times in the environment
(months or longer), may be transported over long distances in air, and are potentially
very potent substances beyond baseline toxicity. Substances in the moderate risk
classification generally have a relatively short predicted reaction residence time in the
environment (less than months, often days), do not undergo long range transport in air
and are generally baseline substances (e.g., alcohols, esters, acids, alkanes) with lower
reactivity. Organic substances classified as being of low risk concern are generally
characterised as being less potent from a hazard perspective and having a lower
potential for widespread continuous exposure.
2.6. Adjustment of risk classification

Risk classification outcomes were verified to determine possible overestimation or


underestimation of potential risk considering two exposure scenarios: low emission
rate and near-field (i.e., local) exposure.
1. Low emission rate: To address possible overestimation of risk, the risk
classification outcome for substances which had a regional rate of emission to water
estimated to be less than 1 000 kg/yr after wastewater treatment was adjusted to low
risk based on low potential for exposure. This was performed because the likelihood
of risk is very low at this rate of emission, particularly when the emission is dispersed
over a wide spatial scale (e.g., 100 000 km2 is used in the RAIDAR model (RAIDAR
2011). In addition, the ERC uses the total reported quantities in commerce as the
emission rate to a WWTS, whereas it is very likely that only a fraction of the total
reported quantity is actually released to the WWTS.
2. Near-field (local) exposure: Given that exposure and hazard classification is, in
part, based on regional scale model results (from RAIDAR (2011)), local field
exposures may not be fully accounted for in classification of potential for risk. To
account for this situation, an additional near-field risk-based evaluation of all
substances classified as low risk was performed to address the higher concentrations
that may occur close to the point of discharge of a substance in the aquatic
environment.
The aquatic release scenario for near-field exposure involved applying a generic
scenario to estimate local aquatic exposure. While the generic aquatic exposure
scenario has been developed to be conservative overall, the level of conservatism
applied to individual parameters was selected to be moderate, since it is recognised
that:
 a high level of conservatism applied to each parameter can easily compound
into an excessively conservative overall exposure scenario;
 it is very unlikely that each parameter would be "worst case" at the same time;
and
 interdependence of some parameters exists.

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ENV/JM/MONO(2018)27 │ 29

The description of the aquatic release scenario, equation and parameters used are
summarised in ECCC (2016).

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3. RESULTS OF ERC PRIORITISATION

3.1. ERC results for three example substances

The profiles of three discrete organic substances, identified by ERC as high, moderate,
and low, respectively, are shown as examples to illustrate the ERC outcomes. The high
risk profiled substance, phenol, 2-(1-methylpropyl)-4,6-dinitro- (CAS RN 88-85-7), is
a restricted pesticide that also has an industrial application in Canada. The moderate
risk profiled, phosphoric acid, triphenyl ester (CAS RN 115-86-6), is used as a
plasticiser, smoke suppressant, and a fire retardant in a variety of products. The low
risk profiled substance, benzenamine, N-phenyl- (CAS RN 122-39-4), is used as an
antioxidant, including in lubricants and fuels. Table 2 shows the complete set of hazard
and exposure descriptors used by the ERC approach, with colours red, yellow and
green used to highlight the high, moderate and low concern hazard and exposure
descriptors, respectively, and the final risk classification. Bolded descriptors were
considered directly by the ERC approach; others were used as supporting evidence.

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Table 2. Ecological Risk Classification for three example substances


Phenol, 2-(1-methylpropyl)-4,6- Phosphoric acid, triphenyl ester Benzenamine, N-phenyl-
dinitro- (CAS RN 88-85-7) (CAS RN 115-86-6) (CAS RN 122-39-4)

Descriptor1

Mode of action OASIS MoA profiler Phenols and Anilines Reactive unspecified Base surface narcotics
MoATox database by US EPA Electron transport inhibition Narcosis Narcosis
CBR toxicity ratio2 398 0.17 0.92
Chemical activity3 10-7 0.23 0.01
HAF4 Aquatic food web 0.002 4.6x10-6 9.6x10-5
Chemical reactivity ER binding Non-binder, impaired OH or NH2 Non-binder, without OH or NH2 group Non-binder, without OH or NH2
b. Hazard

group group
DNA binding Structural alert for genotoxic No alert No alert
carcinogenicity
Protein binding No alert No alert No alert
AR binding 0.001<RBA<0.1 Not active N/A
Bioavailability log Kow or log D 3.56 (Bioavailable) 4.59 (Bioavailable) 3.50 (Bioavailable)
Bioactivity5 ToxCast Bioactive N/A Bioactive
Tox21 Bioactive N/A Bioactive
Exposure Quantities in commerce after 0.1-1 0.01-0.1 0.1-1
b. Exposure

WWTP removal (kt)


Overall persistence (hours) 3,825 792 1,080

Half-life in air (hours) 63.6 23.7 1.3

Preliminary hazard classification result 3 1 2


c.

Preliminary exposure classification result 3 1 1

Classification consistency N/A N/A N/A


d.

Special classes N/A N/A N/A

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Phenol, 2-(1-methylpropyl)-4,6- Phosphoric acid, triphenyl ester Benzenamine, N-phenyl-


dinitro- (CAS RN 88-85-7) (CAS RN 115-86-6) (CAS RN 122-39-4)

Descriptor1

Preliminary Potent reactivity Low Low Low


classification HAF4 Terrestrial food web 5.2x10-3 2.3x10-7 1.4x10-5
adjustments Margin of exposure6 10-100 10,000-100,000 100-1,000
Risk classification matrix result High (near and far field risk) Low (mostly near field risk) Low (mostly near field risk)
f. e.

Risk classification adjustment N/A Local RQ > 10 N/A


Final classification result High Moderate (mostly near field risk) Low
Final

Abbreviations: not applicable (N/A); relative binding affinity (RBA); concentration of a substance that is estimated to be lethal to 50% of the test organisms (LC50); molecular
weight (MW); hazard assessment factor (HAF); waste water treatment plant (WWTP)
1 Bolded descriptors were considered directly by the ERC approach; others were used as supporting evidence.
2 CBR toxicity ratio = CBR
narcosis ÷ CBRfishLC50 = 3.0 mmol/kg ÷ [(Fish LC50 × BCF) ÷ MW]
3 Chemical activity = Fish LC ÷ WS
50
4 HAF = CU ÷ CT, where:

CU (mol/m3 or mmol/kg) is the tissue residue concentration in most sensitive aquatic or terrestrial foodweb organism based on a default unit emission rate of 1kg/h into the
aquatic or terrestrial environment.
CT (mol/m3 or mmol/kg) is the critical body residue (CBR) associated with median lethality for the most sensitive organism in the foodweb identified by the RAIDAR model.
The CT is calculated as (LC50 × Kow x 5%) ÷ MW
5US EPA [updated 2016a]; ToxCast and Tox21 data accessed for ERC in 2014
6 Margin of Exposure (MoE) = E /E , where:
C A
EC is the critical emission rate (kt/yr), calculated as EU ÷ HAF [EU is a default emission rate of 1 kg/h]
EA is the actual emission rate (kt/yr)

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3.2. Summary of the ERC results for 640 organic substances

Application of the ERC approach to further prioritise the remaining substances in CMP
allowed ECCC to identify substances with the highest potential to cause adverse
effects, as well as substances of low concern, and to apply appropriate regulatory
approaches for their evaluation. To facilitate assessment, substances were grouped
based on either similarity of chemical structures (e.g., hindered phenols) or similar
types of use (e.g., flame retardants).
Five percent of the 640 organic substances were classified as having a high risk
potential, 16% as moderate risk potential, and 79% as low risk potential (see Table 3).
The high risk potential substances represent 13 chemical groupings and two individual
substances (see Table 4), and are proposed for detailed risk assessment. For reasons of
precaution and the potential for substitution, a number of moderate risk potential
substances will also undergo a similar risk assessment. As a result, a total of 14% of
the organic substances evaluated by the ERC approach are proposed for detailed risk
assessment in the third phase of CMP. The information found in the ERC hazard and
exposure profiles will be used as lines of evidence in those risk assessments.
For the remaining moderate risk potential substances (7% of the organic substances),
use patterns and quantitates in commence will be tracked and their priority status re-
evaluated if new information becomes available.
Risk assessment for the low risk potential substances, identified as low-volume
chemicals in Canada, but classified as having high hazard (Class 3) potential, or ability
to trigger hazard alerts, are not proposed at this time. These substances are identified
for tracking of use patterns and re-evaluation of priority status based on new
information.
Risk classification outcomes for the 640 organic substances by CAS RN are
summarised in Appendices B to D in ECCC (2016). Table 4 summarises the overall
risk classification of these substances and the anticipated regulatory actions in the third
phase of CMP.

Table 3. Risk classification and regulatory action for 640 organic substances in the third phase of CMP

Risk Classification Percent (%) Regulatory action


High 5 To be evaluated in risk assessments

Moderate and member 9 To be evaluated in risk assessments together with


of high risk substances classified as having high potential for
classification substance ecological risk
group
Moderate but not 7 To be evaluated using rapid screening approaches and
member of high risk tracking of use patterns; priority status to be re-evaluated
classification substance if new information becomes available
group
Low 79 Use pattern data is proposed to be collected for those
substances which were classified as high hazard by ERC
and their priority status to be re-evaluated if new
information becomes available

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Table 4. Substances and substance groups prioritised for risk assessment

Individual Substance or Substance Groups Number of discrete Number of UVCB


substances substances
Aliphatic amines 2 5
Alkyl aryl sulfonates/LABS and derivatives 4 12
Benzotriazoles & benzothiazoles 8 0
Carboxylic acid anhydrides 0 2
Dithiophosphate alkyl esters 0 3
Flame retardants 6 3
Hindered phenols 10 1
Naphthalene sulfonic acids and salts 5 0
Nitro musks 2 0
Phenol, 2-(1-methylpropyl)-4,6-dinitro- 1 0
Phenol, 4-(1,1,3,3-tetramethylbutyl)- 1 0
Quaternary ammonium compounds 2 10
Resins & rosins 0 8
Thiocarbamates 2 0
Triarylmethanes 6 0

3.3. Uncertainties identified in the ERC approach

The ERC generally reflects a realistically conservative or precautionary approach


where consistency of descriptors adds to a weight of evidence for classification. The
weighted approach used in ERC minimises the potential for both over or under
estimation of hazard and exposure classification subsequent to risk classification. To
avoid introducing overly conservative descriptors, values of central tendency rather
than those from extremes of a distribution have been used and include median values
for aquatic toxicity (i.e., LC50 values), CBRs, emission rates and HAFs. Nonetheless,
uncertainties associated with profiling of hazard and exposure remain, given the use
of models and prevalence of data gaps, and are acknowledged in Table 5.

Table 5. Uncertainties associated with profiling of hazard and exposure in ERC


Factor Uncertainty Comment
Applicability of each model’s domain was not checked for
Uncertainty Associated with

each of the profiled chemicals as it is very time intensive and


the Hazard Descriptors

some models do not specify this information. However, this


is not perceived to undermine risk classification results by the
ERC approach since ERC is based on the weight-of-evidence
Model domain approach which reduced the impact of uncertainties by not
Medium
applicability relying on a single hazard or exposure metric (i.e., a
consensus approach was used). In some cases, model results
could not be generated (due to limitations of the model
domain) or were not available for all organic substances (e.g.,
androgen binding) and results were considered only as
supporting information.

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Factor Uncertainty Comment


The impact of this error is mitigated by the fact that
overestimation of median lethality will result in a
Error with empirical
conservative CBR values, toxicity ratios and HAFs.
or modelled acute Medium
Conversely, error with underestimation of median lethality is
toxicity values
partly mitigated through the use of multiple hazard
descriptors.
Fish LC50 data were required to generate some of the metrics,
however, there are few reliable empirical LC50 data for high
Kow substances. In addition, they are not easily amenable to
modelling because they may overpredict acute aquatic
Substances with low
toxicity. Similarly, few measured data were available for
water solubility and
ionogenic substances, and the difficulty with their profiling
high Kow are difficult Low
remains. Adjustment made to certain models allowed for
to model for fish
generation of acceptable results; however, assessment
LC50 data
uncertainty is generally greater for these substances than for
the neutral substances. The CBR approach mitigates the error
associated with classifying substances solely based on
external concentrations.
The models used for profiling chemical reactivity (i.e.,
receptor binding affinity, DNA and protein binding) and for
bioactivity results (i.e., high throughput in vitro assays)
suggest a potential for interaction with biological tissues.
Extrapolating from
However, apical endpoints may or may not be realised
mechanistic data to
Medium depending on the fate and toxicokinetics of the substance. As
an adverse outcome
a result, protein and DNA binding results that are supported
in an organism
by more than one profiler in the OECD QSAR Toolbox were
considered and applied as an adjustment to the preliminary
hazard classification and bioactivity results were considered
only as supporting information.
Changes in substance quantities could result in significant
Uncertainty Associated with the Exposure

changes in classification of exposure. The ERC approach


Fluctuations to the considers current exposure and risk in Canada and may not
quantities in Low reflect future trends. Therefore, import and manufacture
commerce quantities, and use patterns of low and moderate concern
substances with a high hazard classification are proposed to
be tracked to identify quantity increases and future trends.
Descriptors

Air transport is based predominantly on chemical half-life in


air. Some classes of substances may undergo transport in air
based on sorption to fine particles in air (e.g., certain organic
flame retardants). Although well correlated with long-range
Prediction of long- air transport, the half-life approach used in the ERC cannot
Low
range transport in air account for this transport process and thus far-field concerns
may be underestimated for some classes of organic
substances. Therefore, a risk classification adjustment that
considers near-field exposure is applied to substances with
short environmental residence time and travel distance.

3.4. Conclusion

The ERC is a novel approach developed to increase efficiency in prioritizing chemicals


for ecological risk assessment. It creates chemical-specific hazard and exposure
profiles by integrating information from multiple data sources (e.g. in silico, in

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36 │ ENV/JM/MONO(2018)27

chemico, in vivo, read-across), and draws on the concepts of an Integrated Approach


for Testing and Assessment (IATA). ERC uses formalised rules to classify the hazard
and exposure profiles into respective levels of concern. Supporting information, read-
across approaches, and manual classification relied on professional judgment. The
hazard and exposure classifications are then integrated together to create a final risk
classification of high, medium, or low, which forms the basis for prioritisation.
The ERC approach is anticipated to improve identification of substances with the
greatest potential to cause harm to the environment in both the near and far field, as
well as increase confidence in lower-concern outcomes. The multiple hazard and
exposure descriptors that underlie the risk classification define a wide toxicological
space, identify the most potent substances, and directly consider the spatial and
temporal scale of exposure.
Application of the ERC allowed Canada to identify the most suitable, fit-for- purpose
regulatory action for the prioritised chemicals. In the Canadian regulatory decision
context, the ERC was used to tailor regulatory assessment approaches based on the
potential for risk. This included recommendations for detailed risk assessment of
individual substances to less resource-intensive activities, such as class assessments
and rapid screening, or tracking use patterns with the goal of re-prioritizing as dictated
by new information.

3.5. Future direction

As the third phase of CMP is set to conclude in 2020, ECCC has begun planning future
chemicals management initiatives including prioritisation of chemicals for assessment
post 2020. It is anticipated that the ERC approach described here will continue to be
used as a prioritisation tool. With new scientific developments in computational
toxicology and advancements in regulatory science, updates to the ERC approach are
also anticipated. These updates may consider additional information that could be used
in profiling of hazard and exposure (e.g., other sources of data or databases, MoA
alerts, QSARs).

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ENV/JM/MONO(2018)27 │ 37

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ANNEX A

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Retrospective analysis of prioritisation approaches using


PBiT hazard criteria versus the ERC based on hazard and
exposure criteria

Categorisation of the Canadian DSL using the ecological and human health criteria
was completed in 2006 and resulted in 4,300 of 23,000 substances being identified for
further assessment activity. Ecological categorisation was based on the regulatory
criteria for persistence (P) and bioaccumulation (B) as set out in the Persistence and
Bioaccumulation Regulations of CEPA (Canada 2000), and a chosen threshold for
inherent toxicity to non-human organisms (Robinson et al. 2004).
This approach allowed ECCC to prioritise substances for assessment based on their
hazard profile, with the highest ecological priorities defined and referred to as "PBiT"
substances. The PBiT criteria are specified in Table 6. Human health priorities were
identified based on inherent toxicity and the greatest potential for exposure to humans
or on the classification by other national or international agencies for having health
effects of concern including carcinogenicity, genotoxicity, developmental or
reproductive toxicity (ECCC [modified 2014).
Results of DSL Categorisation are available through an online ECCC search engine
(ECCC [modified 2016]) and eChemPortal (eChemPortal [accessed 2017a]).

Table 6. Categorisation criteria for persistence (P), bioaccumulation (B) and


inherent toxicity (iT)
Persistence (P) Bioaccumulation Inherent toxicity (iT)
(B)
Air Half-life ≥ 2 days BAF ≥ 5000 or Acute Exposure LC50, EC50 ≤ 1
BCF ≥ 5000 or mg/L
Water, Soil Half-life ≥ 182 logKow ≥ 5 Chronic NOEC ≤ 0.1 mg/L
days Exposure
Sediment Half-life ≥ 365
days
Abbreviations: BAF, bioaccumulation factor; BCF, bioconcentration factor; log Kow, octanol-water partition coefficient;
LC50, the concentration of a substance that is estimated to be lethal to 50% of the test organisms; EC 50, the concentration of
a substance that is estimated to cause some effect on 50% of the test organisms; NOEC, the no observed effect concentration
is the highest concentration in a toxicity test not causing a statistically significant effect in comparison to the controls

Due to the magnitude of the task to categorise the 23 000 substances on the DSL in the
timeframe specified by CEPA (Canada 1999), substance hazard profiles were typically
based on one empirical or modelled acute median lethal effects endpoint (e.g., 96-hour
LC50) for an aquatic species, typically daphnids or fish. Where there were data gaps or
information was simply not available, categorisation relied on the use of QSAR models
or other available methods including the use of analogue and read-across data to
establish descriptors for degradation, bioaccumulation and aquatic effects.
Experience assessing these substances in the first and second phases of CMP over the
last 10 years has revealed that fewer than 20% of organic compounds captured as
priority substances using the PBiT ecological Categorisation approach (i.e., PiT, BiT,
or PBiT) resulted in toxic conclusions under CEPA. For the third phase of CMP, the

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ERC approach based on an IATA was used to prioritise the remaining 640 organic
substances for ecological risk assessment.
A comparison of the results from prioritisation approaches using PBiT criteria and the
ERC approach was conducted to investigate whether classification between the two
approaches would be different and whether greater efficiency in risk assessment may
be gained by prioritisation using an IATA. Unlike the PBiT approach, the ERC also
considers the potential for exposure.
A subset of 433 discrete organic substances of the 640 organics was used for the
comparison. There were approximately 448 discrete organic substances among the 640
priorities, but 15 discrete organic substances did not have the 2006 Categorisation
result and could not be included in the analysis. As well, UVCB organics were
excluded from the analysis since most of them were manually classified in ERC.
Compared with PBiT, the ERC approach resulted in fewer substances being classified
as high or moderate priorities (approximately 41% less, 70/169), and more substances
classified as low priority (approximately 37% more, 363/264) (Figure 4). This is in
line with the expectation that the IATA-based ERC approach will better identify
substances of true ecological concern (i.e., reduce false positives), enabling more
efficiency in risk assessment. Classification as high or moderate priority typically
designates that a full risk assessment of a substance will be undertaken.
The substances prioritised as high/moderate by the ERC approach have greater parity
with PBiT human health priorities, that is, with those substances originally categorised
as “Not iT” (to non-human organisms) (Figure 4). This indicates that the ERC
approach more effectively captures substances with higher hazard potential. As further
illustrated in Figure 4, the majority of substances considered high/moderate priorities
by ERC (approximately 66%, or 47 substances) did not meet the original PBiT
ecological categorisation criteria, or a categorisation conclusion could not be made due
to QSAR limitations (i.e., “uncertain” conclusion). These results further suggest that
the IATA approach is better able to identify substances of greatest hazard potential,
and is able to classify substances that were previously unclassifiable by considering a
variety of metrics which overcomes limitations of certain QSAR models.

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Figure 4. Comparison of prioritisation results using the PBiT and the ERC approaches

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ANNEX B

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List of models and expert systems used in ERC

Name Version Description Use in ERC Reference


OECD QSAR Toolbox 3.4 Software that includes databases of Collecting empirical data OECD QSAR
SOFTWARE
GENERAL

empirical data and various physico- and profiling for hazard- Toolbox 2015
chemical and hazard profiler models based descriptors
EPI Suite 4.11 EPI Suite is a physical-chemical Estimating physical- EPI Suite
property and environmental fate chemical properties, fate, c2000-2012
estimation program. acute ecotoxicity
AOPWIN 1.92 atmospheric, gas-phase reaction Determining half-life in EPI Suite
predictor in EPI Suite v4.11 air c2000-2012
RAIDAR (Risk Assessment, 2.5 An evaluative, regional-scale, mass Overall Persistence (Pov) RAIDAR 2011
Identification and Ranking) model balance model for screening level
EXPOSURE PROFILING

Persistence

exposure and risk assessment. Model


includes approaches suitable for
ionogenic substances (Armitage et al.
2013: Arnot 2011: Arnot 2014) .
BIOWIN 4.10 Biodegradation Probability Program for Generating EPI Suite
Microsoft Windows in EPISUITE v4.11 biodegradation half-lives c2000-2012
for input into RAIDAR
model
SimpleTreat 3.0 Software program developed by The Wastewater removal rate SimpleTreat
Emissio
n Rate

National Institute for Public Health and predictions (%) 1997


the Environment (RIVM) for sewage
treatment plant removal predictions
ACD/Percepta Build 2920 In Silico Prediction of Physicochemical, Log D at pH=7 (log Kow) ACD/Percepta
properties
chemical
Physico-

2016 ADME, and Toxicity Properties Water solubility c1997-2012


FATE

HENRYWIN 3.2 Henry’s law constant predictor in Air-water partition EPI Suite
EPISUITE v4.11 coefficient c2000-2012

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Name Version Description Use in ERC Reference

BCFBAF 3.01 Bioaccumulation Program for Microsoft Bioconcentration factor EPI Suite
Windows [estimation model] in c2000-2012
Bioaccumulation

EPISUITE v4.11
Iterative Fragment Selection (RAIDAR) 2.5 Prediction model for determining Half life (1 kg fish) RAIDAR 2011
biotransformation rates. Model includes Half life (1 kg mammal)
approaches suitable for ionogenic
substances (Armitage et al. 2013: Arnot
2011: Arnot 2014) .
Ecological Structure Activity 1.11 Predictive software that estimates acute Acute Fish LC50 EPI Suite
Aquatic
Toxicit

Relationships Class Program (ECOSAR) and chronic aquatic toxicity in EPI Suite c2000-2012
y

v4.11

Estrogen Receptor (ER) Profiler 2.2 ER binding profiling scheme is based on Profiling Estrogen OECD QSAR
structural and parametric rules. In receptor binding Toolbox 2015
Endocrine
Effects

OECD QSAR Toolbox v3.3


Tissue Metabolism Simulator (TIMES) 2.27.15 TIMES is a metabolic predictor. It also Profiling Androgen TIMES 2014
includes models for predicting androgen receptor binding
HAZARD

HAZARD

receptor (AR) binding affinity


OASIS MOA Profiler 3.0 This profile divides chemicals in Determining whether the OECD QSAR
different categories according to their MOA falls into a known Toolbox 2015
Mode of Action

acute toxic mode of action. In OECD category


(MOA)

QSAR Toolbox v3.3


Acute aquatic toxicity MOA Verhaar 3.2 Profiler for Acute aquatic toxicity Determining whether the OECD QSAR
Profiler classification based on the Toxtree MOA is different than Toolbox 2015
software. In OECD QSAR Toolbox baseline narcosis
v3.3
Protein Binding by DPRA Cysteine 1.0 This profiler is based on data derived Determining potential for OECD QSAR
hanis
DNA
Prot

Mec
and
ein

ms

peptide depletion from Direct Peptide Reactivity Assay binding proteins Toolbox 2015
(DPRA). In OECD QSAR Toolbox v3.3

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48 │ ENV/JM/MONO(2018)27

Name Version Description Use in ERC Reference


Protein Binding by DPRA Lysine 1.0 This profiler is based on data derived Determining potential for OECD QSAR
peptide depletion from Direct Peptide Reactivity Assay binding proteins Toolbox 2015
(DPRA). In OECD QSAR Toolbox v3.3
Protein binding by OASIS 1.3 This profiler scans for structural alerts Determining potential for OECD QSAR
responsible for interaction with binding proteins Toolbox 2015
proteins. In OECD QSAR Toolbox v3.3
Protein binding by OECD 2.3 Structural alert-based profiler. In OECD Determining potential for OECD QSAR
QSAR Toolbox v3.3 binding proteins Toolbox 2015
DNA binding by OASIS 1.3 The profiler is based on AMES Determining potential for OECD QSAR
Mutagenicity model part of OASIS binding DNA Toolbox 2015
TIMES system. In OECD QSAR
Toolbox v3.3
DNA binding by OECD 2.3 Structural alert-based profiler. In OECD Determining potential for OECD QSAR
QSAR Toolbox v3.3 binding DNA Toolbox 2015
Carcinogenicity (genotox and 2.3 Structural alert-based profiler based on Determining potential for OECD QSAR
nongenotox) alerts by ISS the Toxtree software. In OECD QSAR interacting with DNA Toolbox 2015
Toolbox v3.3 and/or chromosomes
DNA alerts for AMES, MN (micro 1.3 Structural alert-based profiler part of Determining potential for OECD QSAR
nucleus) and CA (chromosomal OASIS TIMES system. in OECD interfering with genetic Toolbox 2015
aberration) by OASIS QSAR Toolbox v3.3 material and/or inducing
mutations
in vitro mutagenicity (Ames test) alerts 2.3 Structural alert-based profiler based on Determining potential for OECD QSAR
by ISS the Toxtree software. In OECD QSAR inducing genetic Toolbox 2015
Toolbox v3.3 mutations
in vivo mutagenicity (Micronucleus) 2.3 Structural alert-based profiler based on Determining potential for OECD QSAR
alerts by ISS the Toxtree software. In OECD QSAR inducing genetic Toolbox 2015
Toolbox v3.3 mutations
Chromosomal aberration by OASIS 1.1 Structural alert-based profiler based on Determining potential for OECD QSAR
the Toxtree software. In OECD QSAR inducing genetic Toolbox 2015
Toolbox v3.3 mutations

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ENV/JM/MONO(2018)27 │ 49

Name Version Description Use in ERC Reference


Risk Assessment, Identification and 2.5 An evaluative, regional-scale, mass Predicting HAF for water RAIDAR 2011
Assessment Factor Ranking model (RAIDAR) balance model for screening level and soil
Food web Hazard

exposure and risk assessment. Model


includes approaches suitable for
(HAF)

ionogenic substances (Armitage et al.


2013: Arnot 2011: Arnot 2014).

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ANNEX C

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ENV/JM/MONO(2018)27 │ 51

ERC spreadsheet for evaluation of 640 discrete and UVCB organic substances.

Supporting Documentation:

Data Used to Create Substance-Specific Hazard and


Exposure Profiles and Assign Risk Classifications

Information in support of the Science Approach Document: Ecological Risk


Classification of Organic Substances.

Environment and Climate Change Canada


2016

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This document contains additional details of


information that is summarized or referenced in the
Science Approach Document: Ecological Risk
Classification of Organic Substances (ERC).
Relevant data were identified up to October, 2015.

More specifically, this document includes critical data


and considerations used to create substance-specific
profiles and classifications associated with hazard,
exposure and risk, as well as identification of potential
need for tracking of future use patterns.

In the Science Approach Document: Ecological


Risk Classification of Organic Substances, this
document is referenced as:

[ECCC] Environment and Climate Change Canada.


2016a. Gatineau (QC): ECCC. Data used to create
substance-specific hazard and exposure profiles and
assign risk classifications. Available from:
substances@ec.gc.ca.

NOTES
Values reported in this document are typically model outputs unless otherwise noted.
Values for Annual Tonnage and Ratio of Critical Emmission to Actual Emission (margin of exposure) have been converted into orders of magnitude to protect Confidential Business Information (CBI)

LEGEND
SYMBOL OR MARKER DEFINITION
N/A No Data Available or Not Able to Model
? Unknown
Classification consistency rule applied
ACRONYM DEFINITION
ACD Median LogD [Predictive Model] Estimates the value of the octanol-water distribution constant, as the logarithmic ratio (logD), from structure at median pH (7) [by Advanced Chemistry Development]
AMES, MN and CA Ames mutagenicity, Chromosomal Aberration and Micronucleus
BCF Bioconcentration Factor
CBR Critical Body Residue
DPRA Direct Peptide Reactivity Assay
ECOSAR [Predictive Model] Ecological Structure Activity Relationships
HAF Hazard Assessment Factor (generated in RAIDAR)
ISS Istituto Superiore di Sanita, Rome, Italy
KOWWIN [Predictive Model] Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method (by US EPA).
LC50 Median Lethal Dose
LogKaw Air-water partition coefficient
LogKow Octanol-water partition coefficient
RAIDAR Risk Assessment IDentification And Ranking model
SMILES Simplified Molecular-Input Line-Entry System
TIMES [Predictive Model] TIssue MEtabolism Simulator (by OASIS)
TOX21 2014 Toxicology in the 21st Century (2014) [US EPA]
TOXCAST 2014 Toxicity Forecaster (2014) [US EPA]
USEPA United States Environmental Protection Agency
USFDA EDC United States Food and Drug Administration Electronic Data Capture
WWTP Wastewater Treatment Plant

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CHEMICAL IDENTITY EXPOSURE FATE

SUBSTANCE AND GROUPING FOR CMP PERSISTENCE EMISSION RATE (EA) PHYSICO-CHEMCIAL PROPERTIES BIOACCUMULATION

ACD Empirical
Critically Annual Empirical
Selected Medi Selec Water Model Empirical Selected Half-Life 1
Molecular Overall Long Critically WWTP tonnage after Large Moderate Low ACD Water Sol. Water Sol. Selected Half-life 1
Air Half Annual Tonnage Empirical an ted Sol. SRC LogK BCF 5% BCF 5% BCF 5% kg
CAS CMP Phase 3 Group Substance Name SMILES Weight Persistence Overall Long Half Removal WWTP value for value for value for @ pH 7 REACH Water Sol kg Fish
life (kilotonnes) LogKow Log LogK Databas aw Lipid Fish Lipid Fish Lipid Fish Mammal
(g/mol) (hours) Persisten Life in Air (%) Removal tonnage tonnage tonnage (mg/L) Database (mg/L) (days)
(hours) D @ ow e (L/kg) (L/kg) (L/kg) (days)
ce (kilotonnes) (mg/L)
pH 7 (mg/L)

108112 Alcohols 2-Pentanol, 4-methyl- CC(CC(O)C)C 102.2 3,012 FALSE 285.00 TRUE 81.5 1 - 10 0.1 - 1 TRUE FALSE FALSE 9.2 1.6 9.2 10948.2 N/A N/A 10948.2 -2.7 3.4 N/A 3.4 0.9 12.5
143088 Alcohols 1-Nonanol CCCCCCCCCO 144.3 176 FALSE 285.0 TRUE 81.9 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 3.8 4.0 3.8 112.0 N/A N/A 112.0 -2.9 300.0 N/A 300.0 1.0 30.2
141797 Ketones 3-Penten-2-one, 4-methyl- CC(=CC(=O)C)C 98.2 441 FALSE 273.0 TRUE 81.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 1.4 1.4 4590.5 N/A N/A 4590.5 -2.8 2.1 N/A 2.1 1.3 17.2
71238 Alcohols 1-Propanol CCCO 60.1 244 FALSE 46.9 TRUE 82.5 1 - 10 1 - 10 TRUE FALSE FALSE 0.3 0.3 0.3 161747.8 1000000 N/A 1000000.0 -3.5 1.0 N/A 1.0 1.0 4.2
61825 Triazoles 1H-1,2,4-Triazol-3-amine Nc1n[nH]cn1 84.1 877 FALSE 46.5 TRUE 61.5 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE -1.0 -0.7 -1.0 84390.5 280000 280000 280000.0 -11.0 1.0 N/A 1.0 0.8 2.2
513860 Ketones 2-Butanone, 3-hydroxy- CC(=O)C(O)C 88.1 312 FALSE 43.8 TRUE 82.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A -0.3 -0.3 749896.2 N/A N/A 749896.2 -3.4 1.0 N/A 1.0 0.4 2.3
85427 Carboxylic acid anhydrides 1,3-Isobenzofurandione, hexahydro- O=C1OC(=O)C2C1CCCC2
154.2 751 FALSE 37.7 FALSE 61.5 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 0.3 0.3 16518.9 N/A N/A 16518.9 -3.1 8.5 N/A 8.5 0.0 23.6
78831 Alcohols 1-Propanol, 2-methyl- OCC(C)C 74.1 292 FALSE 37.3 FALSE 82.4 10 - 100 1 - 10 TRUE FALSE FALSE 0.8 0.7 0.8 67599.7 N/A N/A 67599.7 -3.4 1.2 N/A 1.2 0.8 6.4
71363 Alcohols 1-Butanol CCCCO 74.1 154 FALSE 37.2 FALSE 82.4 1 - 10 0.1 - 1 TRUE FALSE FALSE 0.9 0.8 0.9 37148.8 63200 N/A 63200.0 -3.4 1.3 0.5 0.5 1.0 6.1
98828 Arenes Benzene, (1-methylethyl)- CC(c1ccccc1)C 120.2 215 FALSE 37.2 FALSE 27.1 1 - 10 1 - 10 TRUE FALSE FALSE 3.7 3.7 3.7 47.9 N/A N/A 47.9 -0.3 233.3 N/A 233.3 1.5 56.3
4378614 Pigments and Dyes Dibenzo[def,mno]chrysene-6,12-dione, 4,10-dibromo- Brc1cc2c3c4c1cccc4c(=O)c1c3c3c(c2=O)cccc3c(c1)Br
464.1 22,918 TRUE 36.2 FALSE 83.8 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 6.8 6.8 0.0 N/A N/A 0.0 -10.2 29981.0 N/A 29981.0 73.6 125.9
136607 Benzoates Benzoic acid, butyl ester CCCCOC(=O)c1ccccc1
178.2 182 FALSE 49.4 TRUE 81.7 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 3.8 3.6 3.8 219.3 N/A N/A 219.3 -2.8 352.1 N/A 352.1 0.9 7.3
120503 Benzoates Benzoic acid, 2-methylpropyl ester CC(COC(=O)c1ccccc1)C
178.2 326 FALSE 49.5 TRUE 81.8 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 3.6 3.6 257.6 N/A N/A 257.6 -2.5 87.5 N/A 87.5 0.7 12.5
109875 INDIVIDUAL - Methane, dimethoxy-
Methane, dimethoxy- COCOC 76.1 465 FALSE 50.5 TRUE 79.1 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 0.2 0.2 355920.3 N/A N/A 355920.3 -2.2 1.0 N/A 1.0 0.8 5.4
67630 Alcohols 2-Propanol CC(O)C 60.1 285 FALSE 35.3 FALSE 82.5 10 - 100 10 - 100 TRUE FALSE FALSE 0.1 0.2 0.1 173315.9 1000000 N/A 1000000.0 -3.5 1.0 N/A 1.0 0.8 4.4

3006868 Organic peroxides Peroxide, cyclohexylidenebis[(1,1-dimethylethyl) CC(OOC1(CCCCC1)OOC(C)(C)C)(C)C


260.4 11,534 TRUE 31.8 FALSE 80.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 4.8 4.8 9.7 N/A N/A 9.7 -1.6 37096.4 N/A 37096.4 4.7 101.9
132650 Heterocycles Dibenzothiophene c1ccc2c(c1)sc1c2cccc1
184.3 1,089 FALSE 31.7 FALSE 72.1 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 4.4 4.4 4.4 2.5 N/A N/A 2.5 -2.9 1204.3 6606.9 6606.9 2.8 514.3
110123 Ketones 2-Hexanone, 5-methyl- CC(CCC(=O)C)C114.2 361 FALSE 31.4 FALSE 79.3 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 1.9 1.8 1.9 8464.7 N/A N/A 8464.7 -2.2 4.8 N/A 4.8 0.5 23.0
136516 2-EHA and derivatives Hexanoic acid, 2-ethyl-, calcium salt CCCCC(C(=O)O)CC 144.2 199 FALSE 31.4 FALSE 82.7 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 2.6 0.5 2.6 563767.1 N/A N/A 563767.1 -3.9 385.8 N/A 385.8 0.4 22.2
100516 Alcohols Benzenemethanol OCc1ccccc1 108.1 334 FALSE 31.1 FALSE 82.7 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 1.1 1.2 1.1 24209.0 N/A N/A 24209.0 -4.9 1.6 N/A 1.6 1.1 5.1
71410 Alcohols 1-Pentanol CCCCCO 88.2 159 FALSE 30.9 FALSE 82.3 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 1.5 1.6 1.5 9020.1 22000 N/A 22000.0 -3.3 2.6 N/A 2.6 1.0 8.6
108247 INDIVIDUAL - Acetic acid, anhydride
Acetic acid, anhydride CC(=O)OC(=O)C 102.1 346 FALSE 53.50 TRUE 61.3 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 4.4 0.0 4.4 134579.0 N/A N/A 134579.0 -3.6 1.0 N/A 1.0 0.2 3.3
144627 Carboxylic acids Ethanedioic acid OC(=O)C(=O)O 90.0 162 FALSE 53.5 TRUE 82.7 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A -5.8 -5.8 1000024.9 N/A N/A 1000024.9 -8.2 1.0 N/A 1.0 0.2 1.0
69430246 Siloxanes Cyclosiloxanes, di-Me C[Si]1(C)O[Si](C)(C)O[Si](O1)(C)C
222.5 348 FALSE 53.5 TRUE 90.0 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 4.4 3.0 4.4 1.6 N/A N/A 1.6 0.4 14.7 N/A 14.7 1.4 26.0
1321693 Naphthalene sulfonic acids and
Naphthalenesulfonic
salts acid, sodium salt OS(=O)(=O)c1ccc2c(c1)cccc2
208.2 1,102 FALSE 54.0 TRUE 61.5 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 0.6 -2.7 0.6 117018.1 N/A N/A 117018.1 -8.0 1.0 N/A 1.0 1.7 9.7
106707 Esters Hexanoic acid, methyl ester CCCCCC(=O)OC130.2 136 FALSE 54.4 TRUE 76.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 2.5 2.5 1133.9 N/A N/A 1133.9 -1.8 12.1 N/A 12.1 0.6 8.6
556525 Epoxides & glycidyl ethers Oxiranemethanol OCC1CO1 74.1 N/A N/A 55.1 TRUE 0.0 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE N/A -0.7 -0.7 707444.6 N/A N/A 707444.6 -6.6 1.0 N/A 1.0 20.0 20.0
110190 Esters Acetic acid, 2-methylpropyl ester CC(COC(=O)C)C116.2 210 FALSE 55.8 TRUE 75.6 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 1.8 1.7 1.8 4842.3 N/A N/A 4842.3 -1.7 4.0 N/A 4.0 0.5 6.9
647427 INDIVIDUAL - 1-Octanol, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-
1-Octanol, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
364.1 1,100 FALSE 61.4 TRUE 33.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE 4.5 4.3 4.5 2.6 N/A N/A 2.6 0.8 15752.6 99.0 99.0 1424.7 498.3
102761 Esters 1,2,3-Propanetriol, triacetate CC(=O)OC(COC(=O)C)COC(=O)C
202.3 130 FALSE 30.2 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 0.3 0.4 0.3 30120.5 N/A N/A 30120.5 -6.3 1.0 N/A 1.0 0.1 0.8
88857 INDIVIDUAL - Phenol, 2-(1-methylpropyl)-4,6-dinitro-
Phenol, 2-(1-methylpropyl)-4,6-dinitro- CCC(c1cc(cc(c1O)N(=O)=O)N(=O)=O)C
240.2 3,825 TRUE 63.6 TRUE 14.2 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 3.6 0.6 3.6 43390.6 N/A N/A 43390.6 -4.7 2.5 64.6 64.6 9.8 8.4
80159 Organic peroxides Hydroperoxide, 1-methyl-1-phenylethyl OOC(c1ccccc1)(C)C152.2 944 FALSE 29.7 FALSE 14.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 2.6 2.6 2357.2 N/A N/A 2357.2 -5.7 8.3 N/A 8.3 1.5 8.4
4390049 INDIVIDUAL - Nonane, 2,2,4,4,6,8,8-heptamethyl-
Nonane, 2,2,4,4,6,8,8-heptamethyl- CC(CC(CC(C)(C)C)(C)C)CC(C)(C)C
226.5 21,233 TRUE 29.6 FALSE 83.7 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 7.1 7.1 1.4 N/A N/A 1.4 3.1 14375.5 177.8 177.8 2.0 4911.5
4098719 Isocyanates Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl- O=C=NCC1(C)CC(N=C=O)CC(C1)(C)C
222.3 3,505 TRUE 29.1 FALSE 54.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 4.5 4.5 82.6 N/A N/A 82.6 -2.6 2760.7 N/A 2760.7 2.4 79.3
80433 Organic peroxides Peroxide, bis(1-methyl-1-phenylethyl) CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C
270.4 8,675 TRUE 27.7 FALSE 74.9 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 5.5 5.4 5.5 1.3 N/A N/A 1.3 -2.7 144.1 1607.7 1607.7 3.3 74.3
111273 Alcohols 1-Hexanol CCCCCCO 102.2 163 FALSE 26.4 FALSE 82.2 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 2.0 1.9 2.0 5879.5 N/A N/A 5879.5 -3.2 6.4 0.6 0.6 1.0 11.6
79107 Acrylates/methylacrylates 2-Propenoic acid OC(=O)C=C 72.1 216 FALSE 26.4 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 0.4 -2.3 0.4 1000023.7 N/A N/A 1000023.7 -4.8 1.1 N/A 1.1 0.4 5.5
123422 Ketones 2-Pentanone, 4-hydroxy-4-methyl- CC(=O)CC(O)(C)C 116.2 760 FALSE 65.2 TRUE 32.3 0.1 - 1 0.1 - 1 TRUE FALSE FALSE N/A 0.2 0.2 192774.8 N/A N/A 192774.8 -5.0 1.0 N/A 1.0 0.9 3.2
112050 Carboxylic acids Nonanoic acid CCCCCCCCC(=O)O 158.2 169 FALSE 26.3 FALSE 82.7 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 3.4 1.2 3.4 21797.7 N/A N/A 21797.7 -4.2 134.8 N/A 134.8 0.5 29.1
75183 Thiols Methane, thiobis- CSC 62.1 75 FALSE 67.2 TRUE 65.6 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 1.3 1.3 4935.6 N/A N/A 4935.6 -1.2 1.4 N/A 1.4 1.3 14.0
111557 Esters 1,2-Ethanediol, diacetate CC(=O)OCCOC(=O)C 146.1 156 FALSE 68.3 TRUE 82.7 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 0.4 0.4 55561.3 N/A N/A 55561.3 -5.5 1.1 N/A 1.1 0.2 0.8
101848 Ethers Benzene, 1,1’-oxybis- c1ccc(cc1)Oc1ccccc1
560.8 309 FALSE 26.1 FALSE 59.1 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 4.2 4.0 4.2 72.6 N/A N/A 72.6 -1.9 173.5 594.0 594.0 18.7 61.8
64175 INDIVIDUAL - Ethanol Ethanol CCO 46.1 237 FALSE 71.8 TRUE 82.6 100 - 1,000 100 - 1,000 TRUE FALSE FALSE -0.3 -0.2 -0.3 271271.1 1000000 N/A 1000000.0 -3.7 1.0 N/A 1.0 1.0 3.1
3851874 Organic peroxides Peroxide, bis(3,5,5-trimethyl-1-oxohexyl) CC(CC(C)(C)C)CC(=O)OOC(=O)CC(CC(C)(C)C)C
314.5 17,179 TRUE 23.9 FALSE 83.6 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 5.8 5.8 3.4 N/A N/A 3.4 -0.7 32756.6 N/A 32756.6 0.4 272.4
119619 INDIVIDUAL - Benzophenone Methanone, diphenyl- O=C(c1ccccc1)c1ccccc1
182.2 630 FALSE 72.2 TRUE 62.1 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 3.2 3.0 3.2 69.3 N/A N/A 69.3 -4.1 2.9 18.8 18.8 1.0 5.1

115866 Flame Retardants Phosphoric acid, triphenyl ester O=P(Oc(cccc1)c1)(Oc(cccc2)c2)Oc(cccc3)c3


326.3 792 FALSE 23.7 FALSE 48.6 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 4.6 4.1 4.6 1.3 N/A N/A 1.3 -3.9 74.3 18900.0 18900.0 1.8 16.5

99763 Parabens Benzoic acid, 4-hydroxy-, methyl ester O=C(OC)c(ccc(O)c1)c1


152.2 283 FALSE 23.2 FALSE 82.8 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 2.0 2.1 2.0 1672.1 N/A N/A 1672.1 -6.8 9.1 N/A 9.1 0.8 1.6

614335 Benzoates 1,2,3-Propanetriol, tribenzoate O=C(c1ccccc1)OC(COC(=O)c1ccccc1)COC(=O)c1ccccc1


404.4 258 FALSE 22.5 FALSE 88.2 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 5.6 5.6 1.4 N/A N/A 1.4 -9.3 2641.0 N/A 2641.0 0.5 1.2
6846500 Esters Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl
CC(C(=O)OCC(C(C(C)C)OC(=O)C(C)C)(C)C)C
ester 286.4 638 FALSE 22.4 FALSE 58.5 0.1 - 1 0.1 - 1 TRUE FALSE FALSE N/A 4.1 4.1 15.7 N/A N/A 15.7 -3.4 3923.4 5340.0 5340.0 0.4 19.8
122974 Alcohols Benzenepropanol OCCCc1ccccc1 136.2 380 FALSE 22.2 FALSE 82.7 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE 1.9 1.8 1.9 4208.7 N/A N/A 4208.7 -5.1 4.8 N/A 4.8 1.1 10.4
109604 Esters Acetic acid, propyl ester CCCOC(=O)C 102.1 201 FALSE 80.3 TRUE 78.5 1 - 10 0.1 - 1 TRUE FALSE FALSE 1.2 1.4 1.2 11999.4 N/A N/A 11999.4 -2.1 1.8 N/A 1.8 0.6 2.3
2893789 Cyanurates 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-, sodium salt O=c1n(Cl)c(=O)[nH]c(=O)n1Cl
198.0 1,057 FALSE 85.6 TRUE 61.5 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A -2.2 -2.2 910512.5 N/A N/A 910512.5 -9.9 1.0 N/A 1.0 2.6 0.8

4221801 Hindered phenols Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,4-bis(1,1-dimethylethyl)phenyl


O=C(Oc(c(cc(c1)C(C)(C)C)C(C)(C)C)c1)c(cc(c(O)c2C(C)(C)C)C(C)(C)C)c2
ester
438.6 6,670 TRUE 21.7 FALSE 83.6 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 9.0 9.0 0.0 N/A N/A 0.0 N/A 269.8 N/A 269.8 N/A N/A

13472087 Nitriles Butanenitrile, 2,2’-azobis[2-methyl- CCC(N=NC(C#N)(CC)C)(C#N)C


192.3 2,093 TRUE 86.5 TRUE 17.3 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 2.4 2.4 167.5 N/A N/A 167.5 -8.0 368.5 N/A 368.5 10.9 68.0
59056621 Terpenes & Terpenoids 2,3b-Methano-3bH-cyclopenta[1,3]cyclopropa[1,2]benzene-4-methanol,
CC(=O)OCC1CCC(C23C41C2CC(C4(C)C)C3)(C)C
octahydro-7,7,8,8-tetramethyl-,
276.4 3,975
acetate TRUE 21.4 FALSE 75.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.5 5.5 0.3 N/A N/A 0.3 -1.7 15752.6 N/A 15752.6 0.6 140.7
29385431 Benzotriazoles & benzothiazoles
1H-Benzotriazole, 4(or 5)-methyl- Cc1cccc2c1nn[nH]2 133.2 658 FALSE 93.5 TRUE 61.2 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 1.7 1.7 4487.9 N/A N/A 4487.9 -5.2 3.6 N/A 3.6 1.6 19.3

68052233 Benzoates 1,3-Pentanediol, 2,2,4-trimethyl-, dibenzoate O=C(c1ccccc1)OCC(C(C(C)C)OC(=O)c1ccccc1)(C)C


354.5 2,659 TRUE 21.4 FALSE 81.0 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 5.8 5.8 1.4 N/A N/A 1.4 -5.3 28713.2 N/A 28713.2 0.9 17.1

25638179 Naphthalene sulfonic acids and


Naphthalenesulfonic
salts acid, butyl-, sodium salt CCCCc1ccc2c(c1)c(ccc2)S(=O)(=O)O
264.3 974 FALSE 21.3 FALSE 61.6 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A -0.3 -0.3 20510.0 N/A N/A 20510.0 -7.6 1.0 N/A 1.0 3.4 38.8

108930 Alcohols Cyclohexanol O=C1CCCCC1 98.2 450 FALSE 21.2 FALSE 82.4 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE 0.8 0.9 0.8 12643.3 N/A 42000 42000.0 -3.4 1.3 N/A 1.3 0.5 10.1
60297 Ethers Ethane, 1,1’-oxybis- CCOCC 74.1 272 FALSE 20.8 FALSE 68.4 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 0.9 1.2 0.9 38899.6 60400 N/A 60400.0 -1.3 1.3 9.5 9.5 1.5 15.2
111875 Alcohols 1-Octanol CCCCCCCCO 130.2 172 FALSE 20.5 FALSE 82.0 10 - 100 1 - 10 TRUE FALSE FALSE 3.0 3.0 3.0 683.5 N/A N/A 683.5 -3.0 51.9 N/A 51.9 1.0 20.5
141639 Siloxanes Pentasiloxane, dodecamethyl- C[Si](O[Si](O[Si](C)(C)C)(C)C)(O[Si](O[Si](C)(C)C)(C)C)C
384.9 1,760 TRUE 95.1 TRUE 93.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 9.4 6.2 9.4 65.4 N/A N/A 65.4 1.5 28713.2 1450.0 1450.0 2.9 28.0
120478 Parabens Benzoic acid, 4-hydroxy-, ethyl ester O=C(OCC)c(ccc(O)c1)c1
166.2 293 FALSE 20.4 FALSE 82.9 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE 2.5 2.5 2.5 936.6 N/A N/A 936.6 -6.7 19.8 N/A 19.8 0.7 2.2
107926 Carboxylic acids Butanoic acid CCCC(=O)O 88.1 1,760 FALSE 95.08 TRUE 82.7 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 9.4 -1.4 9.4 1000002.6 N/A N/A 1000002.6 -4.7 1.3 N/A 1.3 0.5 6.2

26446731 Flame Retardants Phosphoric acid, bis(methylphenyl) phenyl ester Cc1ccc(cc1)OP(=O)(Oc1ccccc1C)Oc1ccccc1


354.4 4,015 TRUE 20.1 FALSE 79.5 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 4.7 4.7 0.4 N/A N/A 0.4 -5.7 21885.9 N/A 21885.9 2.6 78.2

57556 Alcohols 1,2-Propanediol OCC(O)C 76.1 184 FALSE 20.0 FALSE 82.7 10 - 100 1 - 10 TRUE FALSE FALSE -0.9 -1.0 -0.9 999891.4 1000000 N/A 1000000.0 -6.3 1.0 N/A 1.0 0.7 1.0

69727 Salicylates Benzoic acid, 2-hydroxy- OC(=O)c1ccccc1O


138.1 310 FALSE 19.7 FALSE 82.8 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 2.3 -0.8 2.3 999905.4 2240 N/A 2240.0 -6.5 10.2 N/A 10.2 0.1 2.4
111820 Esters Dodecanoic acid, methyl ester CCCCCCCCCCCC(=O)OC
214.4 266 FALSE 19.5 FALSE 86.2 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 5.4 5.5 5.4 5.9 N/A N/A 5.9 -0.9 11077.3 N/A 11077.3 0.6 50.8
104767 Alcohols 1-Hexanol, 2-ethyl- CCCCC(CO)CC 130.2 201 FALSE 19.4 FALSE 82.1 10 - 100 1 - 10 TRUE FALSE FALSE N/A 2.5 2.5 860.4 N/A N/A 860.4 -3.0 28.3 N/A 28.3 1.5 21.1

126330 Furan and derivatives Thiophene, tetrahydro-, 1,1-dioxide O=S1(=O)CCCC1120.2 602 FALSE 19.3 FALSE 61.5 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE -0.8 -0.6 -0.8 15128.7 N/A N/A 15128.7 -3.7 1.0 13.0 13.0 4.1 6.6

Unclassified
54 │ ENV/JM/MONO(2018)27

HAZARD
FOODWEB HAZARD ASSESSMENT FACTOR
AQUATIC TOXICITY ENDOCRINE EFFECTS MODE OF ACTION (MoA) CRITICAL BODY RESIDUE (fish) BIOACTIVITY CHEMCIAL REACTIVITY
(HAF)

USFD
MoA Critical Fish in vivo
Empiri USFD A Unspecifi Carcinogenic in vitro
OASIS USFDA by Body Toxicity Ratio TOX21 Protein DNA DNA alerts for mutagenic Chromosom Water
cal Selected Fish A EDC EDC MoA by USEPA ed Toxicity Ratio Toxicity TOXCAST Protein DNA Is DNA ity (genotox mutagenic RAIDAR RAIDAR Water
Model Fish LC50 Estrogen Androg EDC MoA by USEP Residue >10 and 2014 binding by Is protein binding by AMES, MN and ity al aberration HAF is
CAS Fish LC50 Databa Datab Verharr MOATox by MoA by ASTER Reactivity (CBRnarcosis / Ratio >10 2014 binding by binding by Binder and ity (Ames HAF HAF HAF is
(mg/L) Binding en Database OASIS A Associated Reactive MoA (1=bioactiv OASIS Binder ? OASIS CA by OASIS (Micronucl by OASIS Moderate
LC50 (mg/L) se ase Class Grouping by OASIS CBRfishLC50) ? (bioactivity) OECD OECD ? nongenotox) test) alerts (Water) (Soil) High ?
Binding Assay MOAT with LC50 ? e) v1.3 v.1.3 v.1.3 eus) alerts v1.1 ?
(mg/L) Value Endpo MoA ? alerts by ISS by ISS
ox (mmol/kg) by ISS
int

108112 92.4 206.0 92.4 Non binder, non cyclic


N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 3.1 1.0 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert foundNo alert found 3.57E-08 9.38E-08 FALSE FALSE
143088 3.2 10.3 3.2 Non binder, non cyclic
N/A structure
-10000 LogRP ER Gene (Reporter
Class 1 (narcosis
Gene
Basesurface
Assay)
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 6.7 0.5 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert foundNo alert found 2.74E-07 2.40E-07 FALSE FALSE
141797 72.9 7346.9 72.9 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Alkylation / arylation based reactivity TRUE 1.6 1.9 FALSE FALSE Active N/A NucleophilicNo
addition|Nucleophilic
alert found FALSE addition
No alert
>> Addition
found
No alertto carbon-hetero
found
##### alpha,beta-unsaturated
double bonds|Nucleophilic
No alert found
carbonyls
addition
alpha,beta-unsaturated
(Genotox)|Structural
>> Addition
alpha,beta-unsaturated
to carbon-hetero
alert
No
carbonyls
alert
for genotoxic
foundcarbonyls
double
3.34E-08
carcinogenicity
bonds3.37E-07
>> Ketones FALSE FALSE
71238 640.0 1866.9 640.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 11.1 0.3 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert foundNo alert found 1.24E-08 1.45E-07 FALSE FALSE
61825 N/A 9917.9 9917.9 Non binder, impaired
N/A OH-10000
or NH2LogRP
group ER Gene (Reporter
Class 5 (Not
Gene
Reactive
possible
Assay)unspecified
toNarcosis
classify according
N/A to these rules) Nonpolar narcosis TRUE 112.8 0.0 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
SN1|SN1 >>##### Nitrenium
Hydrazine
Ion formation|SN1
(Genotox)|Primary
No alert>>found
Nitrenium
aromatic
Hydrazine|Primary
Ion amine,hydroxyl
formation
H-acceptor-path3-H-acceptor|Hydrazine|Primary
>>aromatic
Primary
amine
No alert
amine,hydroxyl
(unsaturated)
and
found
its derived
2.24E-06
heterocyclic
amine
esters
3.16E-05
and
(Genotox)|Structural
its
amine
derived
aromatic
FALSE esters
amine,
FALSE
alert for
hydroxyl
genotoxic
amine
carcinogenicity
and its derived esters
513860 N/A 9617.9 9617.9 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 109.3 0.0 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert foundNo alert found 7.75E-09 1.52E-07 FALSE FALSE
85427 1000.0 111.6 1000.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Acylation based reactivity TRUE 55.1 0.1 FALSE FALSE N/A N/A Acylation|Acylation
Acylation|Acylation
>> Direct
TRUE
acylation
>> Direct
AN2|AN2
involving
Acylation
>>
aNo
leaving
Involving
Michael-type
alert group|Acylation
found
a #####
Leaving
addition
No
group|Acylation
alert
on
>>alpha,
Direct
foundbeta-unsaturated
acylation
No>>alert
Direct
found
involving
Acylation
carbonyl
No
a leaving
alert
Involving
found
compounds|AN2
group
H-acceptor-path3-H-acceptor|Oxolane
a Leaving
>> Anhydrides
No
group
>>
alert
Michael-type
>>
found
(sulphur
Acetates
1.32E-07
analogues
addition
4.21E-07
on
of anhydrides)
alpha, FALSE
beta-unsaturated
FALSEcarbonyl compounds >> Four- and Five-Membered Lactones|SN2|SN2 >> Alkylation, ring open
78831 1000.0 973.3 1000.0 Non binder, non cyclic
N/A structure
-10000 LogRP ER Gene (Reporter
Class 1 (narcosis
Gene
Basesurface
Assay)
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 16.8 0.2 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert foundNo alert found 1.71E-07 1.07E-06 FALSE FALSE
71363 100.0 836.5 100.0 Non binder, non cyclic
N/A structure
-10000 LogRP ER Gene (Reporter
Class 1 (narcosis
Gene
Basesurface
Assay)
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 0.6 4.8 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert foundNo alert found 1.02E-08 5.88E-08 FALSE FALSE
98828 2.7 6.3 2.7 Non binder, without
N/AOH or-10000
NH2 group
LogRP ER Gene (Reporter
Class 1 (narcosis
Gene
Basesurface
Assay)
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 5.2 0.6 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alert
addition
found >>
NoP450
alert found
Mediated NoActivation
alert found
No
to Quinones
alert found
Noand
alert
Quinone-type
found 4.09E-07Chemicals|Michael
2.08E-07 FALSE additionFALSE
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
4378614 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Neurotoxicant: Cyclodiene-type FALSE 0.8 3.9 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
Ac-SN2|Ac-SN2 0.000302
>> Acylation
1.44E-06
involvingFALSE
an activated
TRUE
(glucuronidated) ester group|Ac-SN2 >> Acylation involving an activated (glucuronidated) ester gro
136607 N/A 9.9 9.9 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Ester narcosis FALSE 19.6 0.2 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 3.3E-07 1.37E-07 FALSE FALSE
120503 N/A 11.6 11.6 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Ester narcosis FALSE 5.7 0.5 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 2.27E-07 3.17E-07 FALSE FALSE
109875 1000.0 7269.3 1000.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 13.2 0.2 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert foundNo alert found 9.47E-09 1.71E-07 FALSE FALSE
67630 1400.0 2172.4 1400.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 23.4 0.1 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert foundNo alert found 1.29E-08 1.82E-07 FALSE FALSE
Radical reactions|Radical
No alert found FALSE
reactions >>SN2|SN2
Free radical
>>SN1|SN1
Alkylation,
formation|Radical
>>TRUE
direct
Iminium
acting
Epoxides
reactions
Ion Formation|SN1
epoxides
and
>> Free
aziridines
SN2|SN2
and radical
related|SN2
>> Iminium
>>
(Genotox)|Structural
formation
Alkylation,
Epoxides
>>
IonAlkylation,
Formation
>>direct
Organic
and
Epoxides
acting
alert
direct
aziridines
>>peroxy
Aliphatic
forepoxides
acting
genotoxic
and
Nocompounds
aziridines|H-acceptor-path3-H-acceptor
alert
epoxides
tertiary
andfound
carcinogenicity
related|SN2
amines|SN2|SN2
and
0.000286
related
>>1.82E-06
>>
Alkylation,
Epoxides
>> Directdirect
FALSE
and
Acting
acting
Aziridines
Epoxides
TRUE
epoxides
andand
related|SN2
related >>>>Epoxides
Direct Acting
and Aziridines
Epoxides and related >> Epoxides
3006868 0.6 0.0 0.6 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Sulfhydryl based reactivity TRUE 91.2 0.0 FALSE FALSE N/A N/A
132650 0.7 2.2 0.7 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 25.1 0.1 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert foundNo alert found##### Heterocyclic Polycyclic
No alert found
AromaticHeterocyclic
Hydrocarbons Heterocyclic
Polycyclic
(Genotox)|Structural
No
Aromatic
Polycyclic
alert found
Hydrocarbons
Aromatic
alert
0.000102
for genotoxic
Hydrocarbons
1.82E-06carcinogenicity
FALSE TRUE
110123 0.1 240.1 0.1 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 0.0 711.1 TRUE FALSE Active N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found No alert foundNo alert found 5.96E-08 2.68E-07 FALSE FALSE
136516 N/A 206.1 206.1 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 551.2 0.0 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert foundNo alert found##### Structural alert No for nongenotoxic
alert found No carcinogenicity|Substituted
alert foundH-acceptor-path3-H-acceptor
No alert
n-alkylcarboxylic
found 9.38E-08 acids7.52E-07
(Nongenotox) FALSE FALSE
100516 10.0 601.0 10.0 Non binder, without
N/AOH or-10000
NH2 group
LogRP ER Gene (Reporter
Class 3 (unspecific
Gene
Basesurface
Assay)
reactivity)
Narcosis
narcotics N/A Nonpolar narcosis FALSE 0.1 20.4 TRUE FALSE Active N/A No alert found
No alert found FALSE No alert foundMichael addition|Michael
##### No alert addition
found >>
NoP450alert found
Mediated NoActivation
alert foundNo
to Quinones
alert found
Noand
alert
Quinone-type
found 6.92E-08 Chemicals|Michael
2.87E-07 FALSE additionFALSE
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
71410 180.0 361.4 180.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 5.3 0.6 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found No alert foundNo alert found 3.2E-08 9.35E-08 FALSE FALSE
108247 265.0 21460.9 265.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Diester toxicity TRUE 2.6 1.2 FALSE FALSE N/A 1 Acylation|Acylation
Acylation|Acylation
>> Direct
TRUE
acylation
>> Direct
AN2|AN2
involving
Acylation
>>
aNo
leaving
Involving
Shiff
alertbase
group|Acylation
found
a #####
Leaving
formation
No
group|Acylation
after
alert
>> Direct
aldehyde
found acylation
No>> release|AN2
alert
Direct
found
involving
Acylation
>>
NoaShiff
leaving
alert
Involving
base
found
group
H-acceptor-path3-H-acceptor
formation
a Leaving
>> Anhydrides
after
No
group
alert
aldehyde
>>
found
(sulphur
Acetates|Acylation
release
8.91E-09
analogues
>> Specific
2.69E-07
of>>anhydrides)
Direct
Acetate
FALSE
Acylation
Esters|SN1|SN1
FALSE
Involving a >>
Leaving
Nucleophilic
group >>attack
Anhydrides
after carbenium ion formation|SN1 >> Nucleophilic attack after carb
144627 27.0 207000.0 27.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.3 10.0 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 1.05E-08 1.05E-07 FALSE FALSE
69430246 N/A 0.1 100.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) #N/A TRUE 481.4 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found No alert foundNo alert found 1.30E-07 2.70E-09 FALSE FALSE
1321693 N/A 130000.0 130000.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 625.0 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
Ac-SN2|Ac-SN2 6.67E-08
>> Acylation
2.43E-07
involvingFALSE
an activated
FALSE(glucuronidated) ester group|Ac-SN2 >> Acylation involving an activated (glucuronidated) ester gro
106707 N/A 53.2 53.2 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Ester narcosis FALSE 4.9 0.6 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 2.18E-08 1.19E-07 FALSE FALSE
556525 N/A 128.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Alkylation / arylation based reactivity TRUE N/A 1.7 FALSE FALSE Active N/A SN2|SN2 >>SN2|SN2
Ring opening
>> Epoxides
TRUE
SN2 reaction|SN2
andRadical|Radical
Related>>Chemicals|SN2
Ring
No alert
>>
opening
Radical
found
#####
SN2
>>mechanism
Epoxides
reaction
No alert>>and
found
byEpoxides,
ROS
Related
Noformation|Radical
alert
Chemicals
Aziridines
found No and
>> alert
>>
Epoxides
Sulfuranes
Radical
found
No alert
mechanism
found
No alert
by ROSfoundformation
N/A >> Polynitroarenes|SN1|SN1
N/A N/A N/A
>> Nucleophilic attack after reduction and nitrenium ion formation|SN1 >> Nucleophilic attack after
110190 17.0 152.6 17.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Ester narcosis FALSE 0.6 5.1 FALSE FALSE N/A N/A No alert found
No alert found FALSE AN2|AN2 >>NoShiff alertbase
found
#####
formation
Noafter
alertaldehyde
found Norelease|AN2
alert found >> NoShiff
alertbase
found
H-acceptor-path3-H-acceptor
formation after
No alert
aldehyde
found release
1.52E-08 >> Specific
1.15E-07AcetateFALSE Esters|SN1|SN1
FALSE >> Nucleophilic attack after carbenium ion formation|SN1 >> Nucleophilic attack after carb
647427 4.8 2.6 4.8 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 1.3 2.3 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found No alert foundNo alert found 5.43E-05 4.50E-07 FALSE TRUE
102761 100.0 5292.5 100.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Diester toxicity FALSE 0.5 5.8 FALSE FALSE Active 1 No alert found
No alert found FALSE AN2|AN2 >>NoShiff alertbase
found
#####
formation
Noafter
alertaldehyde
found AN2|AN2
release|AN2
>> Shiff
>>
Nobase
Shiff
alertformation
base
found
H-acceptor-path3-H-acceptor
formation
after aldehyde
after
No alert
aldehyde
found
release|AN2
release
3.39E-09 >>>>Shiff
Specific
1.73E-07
baseAcetate
formation
FALSE Esters|SN1|SN1
after
FALSE
aldehyde >>
release
Nucleophilic
>> Specific
attackAcetate
after carbenium
Esters|SN1|SN1
ion formation|SN1
>> Nucleophilic
>> Nucleophilic
attack after attack
carbenium
after ion
carb
fo
88857 0.0 3.5 0.0 Non binder, impaired
0.001<RBA<0.1
OH-10000
or NH2LogRPP
group Escreen (Cell
Class
Proliferation
3 (unspecific
Phenols
Assay)
reactivity)
andElectron
Anilinestransport
N/A inhibition Uncoupler of oxidative phosphorylation FALSE 0.0 398.6 TRUE FALSE Active 1 No alert found
No alert found FALSE Radical|Radical
SN1|SN1
>> Radical
>>TRUE
Nitrenium
mechanism
Nitro-aromatic
Ion formation|SN1
by ROSNo
(Genotox)|Structural
formation|Radical
alert>>
found
Nitrenium
Nitro-aromatic
alert
>>
Ion Radical
formation
for H-acceptor-path3-H-acceptor|Nitro-aromatic
genotoxic
mechanism
>> Aromatic
carcinogenicity
AN2|AN2
by nitro
ROS >>formation
Michael-type
0.002242 >> Polynitroarenes|Radical
5.20E-03
addition to quinoid
TRUE structures|AN2
FALSE
>> Radical>>mechanism
Michael-type
via ROS
addition
formation
to quinoid
(indirect)|Radical
structures >> Phenols
>> Radical mechanism via ROS formati
80159 3.9 90.7 3.9 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Sulfhydryl based reactivity TRUE 0.2 14.1 TRUE TRUE Active 1 Radical reactions|Radical
No alert found FALSE
reactions >>Radical|Radical
Free radicalMichael
formation|Radical
>> Radical
addition|Michael
TRUE mechanism
No
reactions
alert
addition
found
by>>
ROS>>
Free
Radical|Radical
formation
P450
radical
Mediated
formation
(indirect)
>>
Alkyl
Activation
Radical
or
hydroperoxides
>>direct
Hydroperoxides
mechanism
H-acceptor-path3-H-acceptor
toradical
Quinonesattack
by
Noand
ROS
alert
onQuinone-type
DNA|Radical
formation
found 9.84E-07
(indirect)
Chemicals|Michael
>> Radical
1.71E-06
or direct
mechanism
radical
FALSE
addition
attack
by FALSE
ROS
>>on P450
formation
DNA|Radical
Mediated
(indirect)
>>
Activation
Radical
or direct
to
mechanism
Quinones
radical attack
by
andROS
Quinone-type
on DNA
formation
>> Organic
Chemicals
(indirect)
Peroxy
or>>
direct
Compounds
Arenes
radical attack on DNA
4390049 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A N/A Basesurface N/Anarcotics N/A Nonpolar narcosis FALSE 0.0 2513.3 TRUE FALSE N/A N/A No alert found
No alert found FALSE No alert foundSN1|SN1 >>##### Nitrenium
No alert
Ion formation|SN1
found No alert>> found
Nitrenium
No alert
Ion formation
found
H-acceptor-path3-H-acceptor
>> Tertiary
AN2|AN2aromatic
>> Michael
0.002384
amine addition
8.50E-07
to the quinoid
TRUE typeFALSE
structures|AN2 >> Michael addition to the quinoid type structures >> N-Subsituted Aromatic Amines
4098719 72.0 0.8 72.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Isocyanate based reactivity TRUE 894.2 0.0 FALSE FALSE Active N/A Acylation|Acylation
Acylation|Acylation
>> AcylTRUE
transfer
>> Isocyanates
viaNonucleophilic
alert found
andSN1|SN1
Related
addition>>Chemicals|Acylation
reaction|Acylation
#####
Nitrenium
No alert
Ion formation|SN1
found
>>>>
Acyl
Isocyanates
Notransfer
alert>>
found
Nitrenium
via
and
nucleophilic
Related
No alert
Ion formation
Chemicals
found
addition
H-acceptor-path3-H-acceptor
>>
reaction
>>Tertiary
Isocyanates
No alert
>>aromatic
Isocyanates,
found 3.77E-05
amineIsothiocyanates
1.19E-06 FALSE TRUE
80433 0.5 0.1 0.5 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Sulfhydryl based reactivity TRUE 2.8 1.1 FALSE FALSE Active 1 Radical reactions|Radical
No alert found FALSE
reactions >>Radical|Radical
Free radicalMichael
formation|Radical
>> Radical
addition|Michael
TRUE mechanism
No
reactions
alert
addition
found
by>>
ROS>>
Free
Noformation
P450
alert
radical
found
Mediated
formation
(indirect)
NoActivation
alert
or
>>direct
found
Organic
H-acceptor-path3-H-acceptor
toradical
Quinones
peroxyattack
Nocompounds
and
alert
onQuinone-type
DNA|Radical
found 0.00014 Chemicals|Michael
>> Radical
1.09E-06 mechanism
FALSE
addition
by ROS
>>
TRUEP450
formation
Mediated
(indirect)
Activation
or direct
to Quinones
radical attack
and Quinone-type
on DNA >> Organic
Chemicals
Peroxy>> Compounds
Arenes
111273 55.0 152.2 55.0 Non binder, non cyclic
N/A structure
-10000 LogRBAER BindingClass
(Receptor
1 (narcosis
Binding
Basesurface
orAssay)
baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 0.3 8.7 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found No alert foundNo alert found 2.86E-08 5.52E-08 FALSE FALSE
79107 27.0 18533.4 27.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Alkylation / arylation based reactivity TRUE 0.4 7.5 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
AN2|AN2 >> Michael 2.6E-07addition
1.31E-06
to alpha,FALSE
beta-unsaturated
FALSE acids and esters|AN2 >> Michael addition to alpha, beta-unsaturated acids and esters >> alp
123422 100.0 11996.7 100.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible toNarcosis
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 0.9 3.5 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 1.49E-08 2.16E-07 FALSE FALSE
112050 91.0 70.6 91.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
toNarcosis
classify according
N/A to these rules) Nonpolar narcosis TRUE 77.5 0.0 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 4.02E-07 2.88E-06 FALSE FALSE
75183 213.0 596.8 213.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 4.7 0.6 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found No alert foundNo alert found 2.76E-08 3.15E-07 FALSE FALSE
111557 78.0 3251.1 78.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Esters reactivity)
Narcosis N/A Diester toxicity FALSE 0.6 5.2 FALSE FALSE N/A 1 No alert found
No alert found FALSE AN2|AN2 >>NoShiff alertbase
found
#####
formation
Noafter
alertaldehyde
found AN2|AN2
release|AN2
>> Shiff
>>
Nobase
Shiff
alertformation
base
found
H-acceptor-path3-H-acceptor
formation
after aldehyde
after
No alert
aldehyde
found
release|AN2
release
4.83E-09 >>>>Shiff
Specific
2.28E-07
baseAcetate
formation
FALSE Esters|SN1|SN1
after
FALSE
aldehyde >>
release
Nucleophilic
>> Specific
attackAcetate
after carbenium
Esters|SN1|SN1
ion formation|SN1
>> Nucleophilic
>> Nucleophilic
attack after attack
carbenium
after ion
carb
fo
101848 1.7 2.6 1.7 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 1.8 1.7 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found 1-phenoxy-benzene
No alert found 1.62E-06 3.45E-07 FALSE FALSE
64175 13.0 3939.7 13.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible toNarcosis
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 0.3 10.6 TRUE FALSE N/A N/A No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found No alert foundNo alert found 1.18E-08 2.40E-07 FALSE FALSE
3851874 7.3 0.0 7.3 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Sulfhydryl based reactivity TRUE 760.4 0.0 FALSE FALSE N/A N/A Acylation|Acylation
Acylation|Acylation
>> Direct
TRUE
acylation
>> Direct
No
involving
Acylation
alert found
aNo
leaving
Involving
alert group|Acylation
found
a #####
LeavingPhtalate
group|Acylation
>> Direct
(or buthyl)
acylation
No>> alert
diesters
Direct
found
involving
Acylation
and No
monoesters
a leaving
alert
Involving
found
group
H-acceptor-path3-H-acceptor
(Nongenotox)|Structural
a Leaving
>> Diacyl
No
group
alert
peroxides,
>>
found
Anhydrides
alert
0.000747
anhydrides
for nongenotoxic
2.34E-06
(sulphur analogues
carcinogenicity|Substituted
FALSE of diacyl
TRUE peroxides) n-alkylcarboxylic acids (Nongenotox)
119619 10.0 17.7 10.0 Non binder, without
N/AOH or NH2
-2.63group
LogRBAAR BindingClass
(Receptor
5 (NotBinding
Basesurface
possible
Assay)
to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 1.0 2.9 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert foundNo alert found##### No alert found No alert found No alert found No alert foundNo alert found 1.14E-05 1.10E-05 FALSE TRUE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 4.61E-06 2.32E-07 FALSE FALSE
115866 0.3 1.0 0.3 Non binder, without
Not Active
OH or NH2
-1.69group
LogRBAAR BindingClass
(Receptor
5 (Not
Binding
Reactive
possible
Assay)
unspecified
toNarcosis
classify according
N/A to these rules) Nonpolar narcosis TRUE 17.3 0.2 FALSE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
Ac-SN2|Ac-SN22.91E-08
>> Acylation
6.50E-08
involvingFALSE
an activated
FALSE
(glucuronidated) ester group|Ac-SN2 >> Acylation involving an activated (glucuronidated) ester gro
99763 70.6 12.0 70.6 Weak binder, OHN/A
group -3.44 LogRBAER BindingClass
(Receptor
2 (less
Binding
Phenols
inert compounds)
Assay)
and N/A
Anilines N/A Ester narcosis FALSE 4.2 0.7 FALSE FALSE N/A N/A
No alert found
No alert found FALSE AN2|AN2 >>Schiff
Schiffbase
baseformers|Schiff
TRUE
formation|AN2
No alert
base
found
>> Schiff
formers
AN2|AN2
base
>> Direct
formation
>> Schiff
Acting
No>>
base
alert
Dicarbonyl
Schiff
formation|AN2
found
H-acceptor-path3-H-acceptor
Basecompounds
Formers|Schiff
>>
No Schiff
alert found
base
base0.000477
formation
formers >>
>>
2.54E-05
Direct
Dicarbonyl
Acting
FALSE
compounds
Schiff Base
TRUEFormers >> Alpha-beta-dicarbonyl
614335 N/A 1.2 1.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Diester toxicity FALSE 7.7 0.4 FALSE FALSE N/A N/A
6846500 1.6 0.6 1.6 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Diester toxicity FALSE 28.9 0.1 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### Structural alert No
for nongenotoxic
alert found No carcinogenicity|Substituted
alert found
H-acceptor-path3-H-acceptor
No alert
n-alkylcarboxylic
found 1.07E-05acids2.79E-07
(Nongenotox)
FALSE TRUE
122974 N/A 125.1 125.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 4.4 0.7 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alert
addition
found >>
NoP450
alert found
Mediated
NoActivation
alert found
No
to Quinones
alert found
Noand
alert
Quinone-type
found 3.92E-08
Chemicals|Michael
8.31E-08 FALSE
additionFALSE
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
109604 60.0 318.3 60.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Ester narcosis FALSE 1.1 2.8 FALSE FALSE N/A N/A No alert found
No alert found FALSE AN2|AN2 >>NoShiff
alertbase
found
#####
formation
Noafter
alertaldehyde
found Norelease|AN2
alert found >>NoShiff
alertbase
found
H-acceptor-path3-H-acceptor
formation after
No alert
aldehyde
found release
1.31E-08>> Specific
3.10E-07Acetate
FALSE Esters|SN1|SN1
FALSE >> Nucleophilic attack after carbenium ion formation|SN1 >> Nucleophilic attack after carb
2893789 0.2 720.1 0.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) TRUE 0.0 2733.7 TRUE TRUE N/A 1 No alert found
No alert found FALSE No alert found
Acylation|Acylation
##### >>
Isocyanate
Isocyanates
andNo
and
isothiocyanate
alert
Isothiocyanates|Acylation
found groups
Isocyanate
(Genotox)|Primary
and
Isocyanate
>>isothiocyanate
Isocyanates
and
Noaromatic
alert
isothiocyanate
and
groups|Primary
found
Isothiocyanates
amine,hydroxyl
7.9E-08
groups|Primary
aromatic
3.35E-07
>>
amine
Isocyanates
amine,hydroxyl
and
aromatic
FALSE
its derived
amine,
FALSE
amine
esters
hydroxyl
and
(Genotox)|Structural
its
amine
derived
andesters
its derived
alert for
esters
genotoxic carcinogenicity
Acylation|Acylation
Acylation|Acylation
>> EsterTRUE
aminolysis
>> Direct
NoorAcylation
alert
thiolysis|Acylation
found
Acylation|Acylation
Involving a>>
#####
Leaving
Ester>>
Isocyanate
aminolysis
group|Acylation
Isocyanates
and
or thiolysis
No
and
isothiocyanate
>>
alert
Isothiocyanates|Acylation
Direct
>>
found
Activated
Acylation
groups
Isocyanate
aryl
Involving
(Genotox)|Structural
esters
and
Isocyanate
>>
a Leaving
isothiocyanate
Isocyanates
and
AN2|AN2
group
alert
isothiocyanate
and
>>
groups
for
>>
Isothiocyanates
Acetates
genotoxic
Direct
0.015465
groups
carbamoylation
carcinogenicity
1.98E-03
>> Isocyanates
of TRUE
protein amines|AN2
FALSE >> Direct carbamoylation of protein amines >> Isocyanates and Diisocyanates
4221801 N/A 0.0 0.0 Non binder, impaired
Not Active
OH or
N/A
NH2 group
N/A N/A Class 5 (NotPhenols
possible
and
to N/A
Anilines
classify according
N/A to these rules) Ester narcosis FALSE 0.0 749287.5 TRUE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
No alert found
##### Aliphatic azo and
No azoxy
alert found
(Genotox)|Structural
Aliphatic azo
Aliphatic
alert
and for
azoxy
genotoxic
azo
Noand
alert
azoxy|H-acceptor-path3-H-acceptor
carcinogenicity
found 9.82E-06 1.22E-06 FALSE FALSE
13472087 N/A 3.1 3.1 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Nonpolar narcosis TRUE 6.0 0.5 FALSE FALSE N/A N/A
59056621 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Ester narcosis TRUE 7.6 0.4 FALSE FALSE N/A N/A No alert found
No alert found FALSE AN2|AN2 >>NoShiff
alertbase
found
#####
formation
Noafter
alertaldehyde
found Norelease|AN2
alert found >>
NoShiff
alertbase
found
H-acceptor-path3-H-acceptor
formation after
No alert
aldehyde
found 0.000111
release >> Specific
1.12E-06Acetate
FALSE Esters|SN1|SN1
TRUE >> Nucleophilic attack after carbenium ion formation|SN1 >> Nucleophilic attack after carb
29385431 N/A 197.5 197.5 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Nonpolar narcosis TRUE 5.3 0.6 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 2.1E-07 4.21E-07 FALSE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### Structural alert No
for nongenotoxic
alert found No
carcinogenicity|Substituted
alert found
H-acceptor-path3-H-acceptor
No alert
n-alkylcarboxylic
found 0.000389acids2.07E-06
(Nongenotox)
FALSE TRUE
68052233 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Diester toxicity FALSE 6.0 0.5 FALSE FALSE N/A 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 1.09E-07 6.13E-07 FALSE FALSE
25638179 N/A 2561.3 2561.3 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 9.6 0.3 FALSE FALSE Active N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 8.74E-09 2.56E-07 FALSE FALSE
108930 N/A 615.5 615.5 Non binder, without
N/AOH or-10000
NH2 group
LogRP ER Gene (Reporter
Class 1 (narcosis
GeneBasesurface
Assay)
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 8.0 0.4 FALSE FALSE Active N/A
60297 1000.0 544.5 1000.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 127.9 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 9.26E-09 4.50E-08 FALSE FALSE
111875 12.2 25.6 12.2 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 4.9 0.6 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 9.72E-08 1.14E-07 FALSE FALSE
141639 0.0 0.0 100.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) TRUE 376.8 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 1.03E-06 2.30E-11 FALSE FALSE
120478 15.0 5.1 15.0 Weak binder, OHN/Agroup -3.22 LogRBAER BindingClass
(Receptor
2 (less
Binding
Phenols
inert compounds)
Assay)
and N/A
Anilines N/A Ester narcosis FALSE 1.8 1.7 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
Ac-SN2|Ac-SN2 5.28E-08
>> Acylation
9.48E-08
involvingFALSE
an activated
FALSE
(glucuronidated) ester group|Ac-SN2 >> Acylation involving an activated (glucuronidated) ester gro
107926 65.0 6213.3 65.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.9 3.2 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 3.22E-08 1.54E-07 FALSE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 6.21E-05 3.37E-07 FALSE TRUE
26446731 N/A 0.1 0.1 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 7.0 0.4 FALSE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 4.61E-09 1.49E-07 FALSE FALSE
57556 44.0 24391.8 44.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 0.6 5.2 FALSE FALSE Active 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 8.95E-08 6.58E-07 FALSE FALSE
69727 39.0 67.3 39.0 Weak binder, OHN/Agroup N/A N/A N/A Class 2 (less
Reactive
inert compounds)
unspecified
N/A N/A Nonpolar narcosis TRUE 2.9 1.0 FALSE FALSE Active 1
111820 0.5 0.2 0.5 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Ester narcosis FALSE 26.9 0.1 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 6.39E-06 1.15E-07 FALSE FALSE
104767 10.0 29.8 10.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 2.2 1.4 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### Structural alert No
for nongenotoxic
alert found No
carcinogenicity|Substituted
alert found
No alert found
No alert
n-alkylcarboxylic
found 9.42E-08
acids1.01E-07
(Nongenotox)
FALSE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 2.06E-08 5.98E-07 FALSE FALSE
126330 100.0 12489.5 100.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 10.8 0.3 FALSE FALSE N/A 1

Unclassified
ENV/JM/MONO(2018)27 │ 55

PRELIMINARY
PRELIMINARY CLASSIFICATION ADJUSTMENTS RISK CLASSIFICATION OTHER
CLASSIFICATION
AIR- QUATERNA
TERREST
WATER PROTEIN/DNA RY BIOAVAILA
EXPOSURE HAZARD MARGIN OF EXPOSURE RIAL FINAL CLASSIFICATION TRACKING STRUCTURAL VERIFICATION
PARTITION BINDING AMMONIU BILITY
HAZARD
ING M

Critical Quaternar
Critical Ratio of
air half- y Final
Preliminary Emission Rate Critical Terrestri Protein and Low Alternative
Preliminary Hazard Ratio of Critical Emmission to Actual life but ammoniu Exposure Final Hazard Risk Classification Track Use Pattern Flag SMILES OK ?
CAS Exposure @ Default 1 to Actual al HAF DNA Binder Bioavalibil Final Risk Classification Risk Adjustment Outcome Track Use Pattern Flags (UVCBs)
SMILES
Classification Emission (margin of exposure) low m Classificatio Classification Adjustment Rationale (UVCBs)
Classification kg/hr rate Emissio is Low ? ? ity ?
LogKaw compoun n
(kt/yr) n High ?
? d?

108112 3 1 245456.7 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
143088 1 1 31933.5 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
141797 1 1 262007.8 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
71238 1 1 708270.8 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
61825 1 1 3914.0 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
513860 1 1 1130313.1 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
85427 1 1 66519.3 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
78831 1 1 51237.1 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
71363 1 1 858722.4 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
98828 1 1 21414.9 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
4378614 1 2 29.0 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
136607 1 1 26551.6 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
120503 1 1 38612.1 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
109875 1 1 925275.7 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
67630 1 1 681060.0 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

3006868 2 2 30.7 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 1 low (mostly near field) N/A N/A N/A N/A
132650 1 2 86.2 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
110123 1 1 146988.3 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
136516 1 1 93432.5 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
100516 1 1 126609.3 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
71410 1 1 273450.1 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
108247 1 1 983060.5 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
144627 1 1 830813.4 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
69430246 1 1 66269.5 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
1321693 3 1 131375.5 1,000,000 - 10,000,000 TRUE TRUE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A
106707 1 1 401225.2 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
556525 N/A N/A N/A N/A N/A N/A FALSE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
110190 3 1 575541.6 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
647427 1 2 161.4 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
102761 1 1 2585891.7 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
88857 3 3 3.9 10 - 100 FALSE FALSE FALSE FALSE FALSE FALSE 3 3 high (near and far field risk) N/A N/A N/A N/A N/A N/A
80159 1 3 8905.2 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
4390049 1 3 3.7 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
4098719 1 2 232.6 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
80433 2 2 62.8 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 1 low (mostly near field) N/A N/A N/A N/A
111273 1 1 306309.2 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
79107 1 1 33644.1 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
123422 3 1 588945.9 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
112050 1 1 21783.3 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
75183 1 1 317045.4 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
111557 1 1 1813846.3 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
101848 1 1 5407.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
64175 3 1 741026.1 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
3851874 1 2 11.7 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
119619 1 2 769.9 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

115866 1 1 1898.7 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 moderate (mostly near field)
local RQ >10 moderate (mostly near field) N/A N/A N/A N/A

99763 1 1 301100.6 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

614335 1 2 18.4 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A
6846500 1 2 815.6 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A
122974 1 1 223678.7 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
109604 3 1 667624.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
2893789 1 3 110876.3 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) local RQ <1 low (mostly near field) N/A N/A

4221801 2 3 0.6 1 - 10 FALSE FALSE FALSE FALSE FALSE FALSE 2 3 high (mostly near field risk) N/A N/A N/A N/A N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, greater potential for local-sca
13472087 2 1 892.4 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 2 1 low (mostly near field) N/A N/A greater potential for local exposure N/A N/A
59056621 1 2 78.8 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
29385431 1 1 41767.4 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Possible substitute for substances
ERC classified
having a higher
this substance
potentialas
forN/A
having
risk low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs

68052233 2 2 22.5 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
Possible substitute for substances having a higher potential for risk
25638179 1 1 80307.9 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A ERC classified this substance as N/A
having low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs

108930 1 1 1002542.4 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
60297 1 1 946477.8 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
111875 1 1 90124.2 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
141639 1 1 8430.7 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
120478 1 1 165819.1 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
107926 1 1 271984.5 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
Possible substitute for substances having a higher potential for risk
26446731 1 2 141.0 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A ERC classified this substance as N/A
having low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs

57556 1 1 1898515.7 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

69727 1 1 97836.6 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
111820 1 1 1370.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
104767 1 1 92985.9 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A

126330 1 1 425879.8 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

Unclassified
56 │ ENV/JM/MONO(2018)27

CHEMICAL IDENTITY EXPOSURE FATE

SUBSTANCE AND GROUPING FOR CMP PERSISTENCE EMISSION RATE (EA) PHYSICO-CHEMCIAL PROPERTIES BIOACCUMULATION

ACD Empirical
Critically Annual Empirical
Selected Medi Selec Water Model Empirical Selected Half-Life 1
Molecular Overall Long Critically WWTP tonnage after Large Moderate Low ACD Water Sol. Water Sol. Selected Half-life 1
Air Half Annual Tonnage Empirical an ted Sol. SRC LogK BCF 5% BCF 5% BCF 5% kg
CAS CMP Phase 3 Group Substance Name SMILES Weight Persistence Overall Long Half Removal WWTP value for value for value for @ pH 7 REACH Water Sol kg Fish
life (kilotonnes) LogKow Log LogK Databas aw Lipid Fish Lipid Fish Lipid Fish Mammal
(g/mol) (hours) Persisten Life in Air (%) Removal tonnage tonnage tonnage (mg/L) Database (mg/L) (days)
(hours) D@ ow e (L/kg) (L/kg) (L/kg) (days)
ce (kilotonnes) (mg/L)
pH 7 (mg/L)

65652417 Flame Retardants Phosphoric acid, bis[(1,1-dimethylethyl)phenyl] phenyl ester 438.5 15,718 TRUE 19.3 FALSE
O=P(Oc1ccc(cc1)C(C)(C)C)(Oc2ccc(cc2)C(C)(C)C)Oc3ccccc3 84.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 6.9 6.9 0.1 N/A N/A 0.1 N/A 358.1 N/A 358.1 N/A N/A
81776 Anthraquinones 5,9,14,18-Anthrazinetetrone, 6,15-dihydro- 440.4 7,500 TRUE 98.5 TRUE
O=c1c2c3[nH]c4ccc5c(c4[nH]c3ccc2c(=O)c2c1cccc2)c(=O)c1c(c5=O)cccc1 61.1 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 5.4 5.4 0.0 N/A N/A 0.0 -18.4 15450.9 N/A 15450.9 12.9 5.3

107879 Ketones 2-Pentanone CCCC(=O)C 86.1 1,259 FALSE 18.90 FALSE 80.7 1 - 10 0.1 - 1 TRUE FALSE FALSE 8.1 0.9 8.1 43168.4 N/A N/A 43168.4 -2.5 1.4 N/A 1.4 0.6 11.5

141628 Siloxanes Tetrasiloxane, decamethyl- 310.7 1,259 FALSE


C[Si](O[Si](C)(C)C)(O[Si](O[Si](C)(C)C)(C)C)C 18.9 FALSE 92.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 8.1 5.5 8.1 230.3 N/A 0.00674 0.0 2.8 10864.7 3870.0 3870.0 2.2 584.0

91510 INDIVIDUAL - Benzoic acid, 2-[[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropylidene]amino]-, methyl ester


Benzoic acid, 2-[[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropylidene]amino]-, 337.5
methyl ester 2,524 TRUE
COC(=O)c1ccccc1N=CC(Cc1ccc(cc1)C(C)(C)C)C 18.8 FALSE 43.7 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE N/A 6.5 6.5 0.3 N/A N/A 0.3 -3.8 38542.1 N/A 38542.1 2.3 439.8

141322 Acrylates/methylacrylates 2-Propenoic acid, butyl ester 128.2


CCCCOC(=O)C=C 128 FALSE 18.6 FALSE 73.5 10 - 100 1 - 10 TRUE FALSE FALSE 2.4 2.2 2.4 3219.5 N/A 2.00E+03 2000.0 -1.6 12.6 N/A 12.6 0.6 5.1

77996 Alcohols 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)- CCC(CO)(CO)CO134.2 191 FALSE 18.6 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE -1.5 -0.8 -1.5 999923.9 N/A N/A 999923.9 -9.5 1.0 16.2 16.2 1.0 0.8

94133 Parabens Benzoic acid, 4-hydroxy-, propyl ester 180.2


O=C(OCCC)c(ccc(O)c1)c1 305 FALSE 18.2 FALSE 83.1 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE 3.0 2.9 3.0 589.9 N/A N/A 589.9 -6.6 47.1 N/A 47.1 0.7 3.3

109999 Furan and derivatives Furan, tetrahydro- C1CCCO1 72.1 222 FALSE 18.2 FALSE 51.4 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 0.5 0.6 0.5 82788.4 N/A N/A 82788.4 -2.5 1.1 N/A 1.1 0.6 8.0

64800835 Arenes Benzene, ethyl(phenylethyl)- 210.3


CCc1ccc(cc1)CCc1ccccc1 1,124 FALSE 18.1 FALSE 77.0 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 5.3 5.3 18.7 N/A N/A 18.7 -1.4 21227.3 N/A 21227.3 3.0 250.7

1119400 Esters Pentanedioic acid, dimethyl ester 160.2


COC(=O)CCCC(=O)OC 162 FALSE 100.2 TRUE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 0.6 0.8 0.6 25976.2 N/A N/A 25976.2 -4.6 1.2 N/A 1.2 0.2 0.8
3896115 Benzotriazoles & benzothiazolesPhenol, 2-(5-chloro-2H-benzotriazol-2-yl)-6-(1,1-dimethylethyl)-4-methyl- 315.8 6,168 TRUE
Clc1ccc2c(c1)nn(n2)c1cc(C)cc(c1O)C(C)(C)C 17.2 FALSE 43.1 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 5.4 5.4 2.3 N/A N/A 2.3 -11.3 14405.3 N/A 14405.3 8.4 304.7
139968 Sulfuric acid, monododecyl ester, compd. with 2,2’,2’’-nitrilotris[ethanol]
Alkyl Sulfates and Olefin Sulfonate (1:1) 266.4
CCCCCCCCCCCCOS(=O)(=O)O 549 FALSE 17.1 FALSE 61.6 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 0.6 0.6 20679.1 N/A N/A 20679.1 -5.1 1.1 N/A 1.1 2.5 15.8
151213 Sulfuric acid monododecyl ester sodium salt
Alkyl Sulfates and Olefin Sulfonate 266.4
CCCCCCCCCCCCOS(=O)(=O)O 549 FALSE 17.1 FALSE 61.6 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 0.6 0.6 20679.1 N/A N/A 20679.1 -5.1 3.0 N/A 3.0 2.5 15.8
2235543 Sulfuric acid, monododecyl ester, ammonium salt
Alkyl Sulfates and Olefin Sulfonate 266.4
CCCCCCCCCCCCOS(=O)(=O)O 549 FALSE 17.1 FALSE 61.6 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 0.6 0.6 20679.1 N/A N/A 20679.1 -5.1 14.4 N/A 14.4 2.5 15.8
112301 Alcohols 1-Decanol CCCCCCCCCCO 158.3 182 FALSE 16.7 FALSE 82.1 1 - 10 0.1 - 1 TRUE FALSE FALSE 4.6 4.3 4.6 54.9 N/A N/A 54.9 -2.9 1848.0 N/A 1848.0 1.0 44.8
4247023 Parabens Benzoic acid, 4-hydroxy-, 2-methylpropyl ester 194.2
Oc1ccc(C(=O)OCC(C)C)cc1 372 FALSE 16.6 FALSE 83.3 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE N/A 3.1 3.1 432.9 N/A N/A 432.9 -6.5 80.9 N/A 80.9 2.2 4.1

94268 Parabens Benzoic acid, 4-hydroxy-, butyl ester 194.2


O=C(OCCCC)c(ccc(O)c1)c1 193 FALSE 16.6 FALSE 83.4 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE 3.6 3.2 3.6 374.8 N/A N/A 374.8 -6.5 105.2 N/A 105.2 0.7 5.0
110714 Ethylene glycol ethers Ethane, 1,2-dimethoxy- COCCOC 90.1 812 FALSE 16.4 FALSE 82.5 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE -0.2 -0.2 -0.2 342630.5 N/A N/A 342630.5 -3.3 1.0 N/A 1.0 0.8 5.6

156605 Alkyl or aryl halides Ethene, 1,2-dichloro-, (E)- C(=CCl)Cl 96.9 346 FALSE 103.2 TRUE 4.3 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 1.9 1.9 1.9 4431.1 N/A N/A 4431.1 -0.8 9.7 N/A 9.7 0.7 42.0
56803373 Flame Retardants Phosphoric acid, (1,1-dimethylethyl)phenyl diphenyl ester 382.4 3,399 TRUE
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1cccc(c1)C(C)(C)C 16.4 FALSE 67.3 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 5.1 5.4 5.1 0.2 N/A 3.2 3.2 -4.4 40386.0 N/A 40386.0 2.5 165.9

93890 Benzoates Benzoic acid, ethyl ester 150.2


CCOC(=O)c1ccccc1 264 FALSE 112.0 TRUE 81.0 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE 2.6 2.6 2.6 545.3 N/A N/A 545.3 -2.5 23.2 N/A 23.2 0.9 7.1
25265774 Esters Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol 216.3
CC(C(=O)OCC(C(C(C)C)O)(C)C)C 507 FALSE 15.8 FALSE 82.9 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 2.6 2.6 4624.8 N/A N/A 4624.8 -5.5 51.9 N/A 51.9 0.7 9.5
26264051 derivatives
Alkyl aryl sulfonates/LABS andBenzenesulfonic 326.5
acid, dodecyl-, compd. with 2-propanamine (1:1) CCCCCCCCCCCCc1ccccc1S(=O)(=O)O 951 FALSE 15.7 FALSE 61.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 2.3 2.3 124.1 N/A N/A 124.1 -5.6 34481.8 N/A 34481.8 1.3 115.2
2422915 Isocyanates Benzene, 1,1’,1’’-methylidynetris[4-isocyanato- 367.4 15,067 TRUE
O=C=Nc1ccc(cc1)C(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O 15.0 FALSE 83.8 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE N/A 6.3 6.3 0.2 N/A N/A 0.2 -6.9 28855.8 N/A 28855.8 13.4 570.4
94188 Parabens Benzoic acid, 4-hydroxy-, phenylmethyl ester 228.3
O=C(OCc(cccc1)c1)c(ccc(O)c2)c2 417 FALSE 14.9 FALSE 63.3 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE 3.6 3.5 3.6 67.0 N/A N/A 67.0 -7.9 103.8 N/A 103.8 1.2 1.7
7425141 2-EHA and derivatives Hexanoic acid, 2-ethyl-, 2-ethylhexyl ester 256.4
CCCCC(COC(=O)C(CCCC)CC)CC 650 FALSE 14.9 FALSE 83.4 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE N/A 6.5 6.5 1.3 N/A N/A 1.3 -0.5 40386.0 N/A 40386.0 0.9 145.0

70657704 Esters 1-Propanol, 2-methoxy-, acetate COC(COC(=O)C)C 132.2 412 FALSE 14.7 FALSE 82.4 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 0.6 0.6 166376.7 N/A N/A 166376.7 -3.8 1.1 N/A 1.1 0.5 2.3
62442 Acetamide, N-(4-ethoxyphenyl)-
INDIVIDUAL - Acetamide, N-(4-ethoxyphenyl)- 179.2
CCOc1ccc(cc1)NC(=O)C 398 FALSE 14.6 FALSE 32.4 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE 1.6 1.7 1.6 1423.6 766 N/A 766.0 -8.1 2.7 30.2 30.2 1.5 21.4
36437373 Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1-dimethylethyl)-6-(1-methylpropyl)-
Benzotriazoles & benzothiazoles 323.4 5,199 TRUE
CCC(c1cc(cc(c1O)n1nc2c(n1)cccc2)C(C)(C)C)C 14.5 FALSE 62.2 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 5.3 5.3 3.1 N/A N/A 3.1 -10.8 37759.1 N/A 37759.1 6.0 239.4
68398196 Arenes Benzene, ethyl(phenylethyl)-, mono-ar-ethyl deriv. 238.4
CCC(C(c1ccccc1)CC)c1ccccc1 11,275 TRUE 14.5 FALSE 81.8 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 5.9 5.9 4.3 N/A N/A 4.3 -1.1 40489.6 N/A 40489.6 4.7 272.6

100527 Aldehydes Benzaldehyde O=Cc1ccccc1 106.1 212 FALSE 14.4 FALSE 82.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 1.5 1.6 1.5 1976.1 N/A N/A 1976.1 -3.0 2.5 N/A 2.5 1.4 16.2

1-Propanaminium, 3-chloro-2-hydroxy-N,N,N-trimethyl-, chloride


3327228 Quaternary ammonium compounds 153.7
ClCC(C[N+](C)(C)C)O 615 FALSE 14.2 FALSE 61.5 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A -3.4 -3.4 311655.3 N/A N/A 311655.3 -15.6 1.0 N/A 1.0 N/A 1.2
112538 Alcohols 1-Dodecanol CCCCCCCCCCCCO 186.3 204 FALSE 14.1 FALSE 84.2 1 - 10 0.1 - 1 TRUE FALSE FALSE 5.1 5.0 5.1 13.2 N/A N/A 13.2 -3.0 6284.2 N/A 6284.2 1.0 68.7
128370 Hindered phenols Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl- 220.4 1,403
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C FALSE 14.0 FALSE 59.4 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 5.1 5.1 5.1 3.4 N/A N/A 3.4 -3.8 375.5 2818.4 2818.4 4.6 158.9

105602 INDIVIDUAL - Caprolactam 2H-Azepin-2-one, hexahydro- O=C1CCCCCN1113.2 366 FALSE 14.0 FALSE 82.7 10 - 100 1 - 10 TRUE FALSE FALSE N/A 0.0 0.0 26526.8 N/A N/A 26526.8 -6.0 1.2 N/A 1.2 0.8 2.4
29036020 Arenes Quaterphenyl 306.4 1,400
c1ccc(cc1)c1cccc(c1)c1cccc(c1)c1ccccc1 FALSE 13.8 FALSE 83.8 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 6.7 6.7 0.0 N/A N/A 0.0 -4.0 25802.6 N/A 25802.6 1.2 2208.3

2451629 Epoxides & glycidyl ethers 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)- 297.3 3,412 TRUE
O=c1n(CC2OC2)c(=O)n(c(=O)n1CC1OC1)CC1OC1 13.8 FALSE 13.8 0.1 - 1 0.1 - 1 TRUE FALSE FALSE N/A -1.7 -1.7 1000097.9 N/A N/A 1000097.9 -18.4 1.8 N/A 1.8 21.2 0.8
614459 Organic peroxides Benzenecarboperoxoic acid, 1,1-dimethylethyl ester 194.2
O=C(c1ccccc1)OOC(C)(C)C 528 FALSE 112.6 TRUE 12.7 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 3.2 3.2 64.3 N/A N/A 64.3 -2.1 40.5 N/A 40.5 0.8 18.2
79414 Acrylates/methylacrylates 2-Propenoic acid, 2-methyl- CC(=C)C(=O)O 86.1 237 FALSE 13.8 FALSE 82.7 1 - 10 0.1 - 1 TRUE FALSE FALSE 0.9 -1.6 0.9 1000112.5 N/A N/A 1000112.5 -4.8 1.4 N/A 1.4 0.5 6.1
87229 Salicylates Benzoic acid, 2-hydroxy-, 2-phenylethyl ester 242.3
O=C(c1ccccc1O)OCCc1ccccc1 495 FALSE 13.7 FALSE 68.0 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE N/A 4.4 4.4 58.7 N/A N/A 58.7 -4.7 3083.1 N/A 3083.1 0.2 4.4
120558 Benzoates Ethanol, 2,2’-oxybis-, dibenzoate 314.3 228
O=C(c1ccccc1)OCCOCCOC(=O)c1ccccc1 FALSE 13.5 FALSE 75.7 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 3.8 3.8 24.4 N/A N/A 24.4 -7.9 56.8 N/A 56.8 0.5 0.8
108316 Carboxylic acid anhydrides 2,5-Furandione O=C1C=CC(=O)O1 98.1 565 FALSE 113.8 TRUE 61.5 1 - 10 1 - 10 TRUE FALSE FALSE N/A -0.2 -0.2 81560.2 N/A N/A 81560.2 -3.8 3.1 N/A 3.1 0.4 7.6
6386385 Hindered phenols Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester 292.4 3,499 TRUE
COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C 13.5 FALSE 65.6 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 5.1 5.1 3.1 N/A N/A 3.1 -6.3 5419.8 N/A 5419.8 2.3 33.7

122792 Esters Acetic acid, phenyl ester 136.2


CC(=O)Oc1ccccc1 271 FALSE 125.0 TRUE 81.9 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE 1.5 1.6 1.5 4613.3 N/A N/A 4613.3 -2.6 2.5 N/A 2.5 0.7 5.3

28519020 derivatives
Alkyl aryl sulfonates/LABS andBenzenesulfonic acid, dodecyl(sulfophenoxy)-, disodium salt 498.7 1,973 TRUE 13.4 FALSE
CCCCCCCCCCCCc1cc(Oc2cccc(c2)S(=O)(=O)O)cc(c1)S(=O)(=O)O 14.5 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 2.1 2.1 52.2 N/A N/A 52.2 -13.6 104.9 N/A 104.9 91.6 90.2
106025 Musks (Macro/Poly cyclic) Oxacyclohexadecan-2-one 240.4
O=C1CCCCCCCCCCCCCCO1 2,059 TRUE 13.4 FALSE 86.6 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 5.2 5.2 83.4 N/A N/A 83.4 -1.0 33595.4 N/A 33595.4 0.5 69.3
123773 Diazenedicarboxamide
INDIVIDUAL - Diazenedicarboxamide NC(=O)N=NC(=O)N 116.1 639 FALSE 128.4 TRUE 61.5 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE -1.7 -1.1 -1.7 18397.3 N/A N/A 18397.3 -10.5 1.0 20.6 20.6 0.2 0.8
302170 INDIVIDUAL - Chloral Hydrate1,1-Ethanediol, 2,2,2-trichloro- OC(C(Cl)(Cl)Cl)O165.4 1,027 FALSE 133.7 TRUE 32.4 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 1.0 0.8 1.0 628986.1 N/A N/A 628986.1 -6.6 1.4 N/A 1.4 25.9 4.5
96231 Alcohols 2-Propanol, 1,3-dichloro- ClCC(CCl)O 129.0 686 FALSE 135.6 TRUE 32.3 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 0.7 0.7 155073.5 N/A N/A 155073.5 -4.3 1.3 N/A 1.3 7.6 5.2
623427 Esters Butanoic acid, methyl ester CCCC(=O)OC 102.1 204 FALSE 135.8 TRUE 78.7 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE 1.3 1.4 1.3 11999.4 N/A N/A 11999.4 -2.1 1.9 N/A 1.9 0.6 4.6
98884 INDIVIDUAL - Benzoyl chlorideBenzoyl chloride ClC(=O)c1ccccc1140.6 588 FALSE 144.4 TRUE 60.9 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 2.3 2.3 559.6 N/A N/A 559.6 -2.3 2.4 N/A 2.4 2.0 11.5
68140487 Musks (Macro/Poly cyclic) Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]- 258.4 10,295
CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C TRUE 13.2 FALSE 82.3 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 5.6 5.6 6.2 N/A N/A 6.2 -2.8 37759.1 N/A 37759.1 2.3 426.3
1334787 Aldehydes Benzaldehyde, methyl- O=Cc1cccc(c1)C 120.2 258 FALSE 13.1 FALSE 81.8 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE N/A 2.0 2.0 1512.6 N/A N/A 1512.6 -3.2 12.5 N/A 12.5 0.6 42.1
133142 Organic peroxides Peroxide, bis(2,4-dichlorobenzoyl) 380.0 33,853 TRUE
Clc1ccc(c(c1)Cl)C(=O)OOC(=O)c1ccc(cc1Cl)Cl 145.9 TRUE 80.8 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE N/A 5.9 5.9 0.0 N/A N/A 0.0 -4.4 29054.0 N/A 29054.0 3.3 1346.5
75650 Alcohols 2-Propanol, 2-methyl- CC(O)(C)C 74.1 659 FALSE 151.8 TRUE 82.4 10 - 100 1 - 10 TRUE FALSE FALSE 0.4 0.7 0.4 81272.7 N/A N/A 81272.7 -3.4 1.0 5.0 5.0 0.9 5.6
103117 Acrylates/methylacrylates 2-Propenoic acid, 2-ethylhexyl ester 184.3
CCCCC(COC(=O)C=C)CC 172 FALSE 12.8 FALSE 79.6 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 4.1 4.1 50.8 N/A N/A 50.8 -1.8 623.1 N/A 623.1 1.0 33.0

109295 Musks (Macro/Poly cyclic) Oxacycloheptadecan-2-one 254.4


O=C1CCCCCCCCCCCCCCCO1 2,662 TRUE 12.5 FALSE 85.1 0.0001 - 0.001 FALSE
0.00001 - 0.0001 FALSE TRUE N/A 5.6 5.6 49.6 N/A N/A 49.6 -0.9 40149.8 N/A 40149.8 0.5 100.4
112721 Alcohols 1-Tetradecanol CCCCCCCCCCCCCCO214.4 602 FALSE 12.2 FALSE 86.8 1 - 10 0.1 - 1 TRUE FALSE FALSE 6.0 6.2 6.0 0.1 N/A N/A 0.1 -2.2 29731.3 N/A 29731.3 1.0 118.7
101202 Urea, N-(4-chlorophenyl)-N’-(3,4-dichlorophenyl)-
INDIVIDUAL - Urea, N-(4-chlorophenyl)-N’-(3,4-dichlorophenyl)- 114.2 16,066
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl TRUE 12.1 FALSE 57.7 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 5.2 5.2 0.2 N/A N/A 0.2 -8.7 3838.9 143.7 143.7 54.2 50.7
112072 Ethylene glycol ethers Ethanol, 2-butoxy-, acetate CCCCOCCOC(=O)C 160.2 234 FALSE 12.1 FALSE 82.5 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 1.6 1.6 7668.2 N/A N/A 7668.2 -3.7 2.8 N/A 2.8 0.6 2.5
109944 Formic acids & formates Formic acid, ethyl ester CCOC=O 74.1 207 FALSE 154.5 TRUE 76.4 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE 0.2 0.3 0.2 50083.2 N/A N/A 50083.2 -1.8 1.0 N/A 1.0 1.2 2.3
115106 Ethers Methane, oxybis- COC 46.1 294 FALSE 154.7 TRUE 70.3 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 0.1 0.2 0.1 236267.2 N/A N/A 236267.2 -1.4 1.0 N/A 1.0 0.8 7.6
79094 Carboxylic acids Propanoic acid CCC(=O)O 74.1 211 FALSE 185.0 TRUE 82.7 1 - 10 1 - 10 TRUE FALSE FALSE 0.3 -1.8 0.3 999982.5 N/A N/A 999982.5 -4.7 1.1 N/A 1.1 0.5 4.7
70321867 Phenol, 2-(2H-benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)-
Benzotriazoles & benzothiazoles 447.6 9,921 TRUE 11.8 FALSE
Oc1c(cc(cc1C(c1ccccc1)(C)C)C(c1ccccc1)(C)C)n1nc2c(n1)cccc2 78.1 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 7.8 7.8 0.1 N/A N/A 0.1 -13.3 16593.6 N/A 16593.6 12.4 713.9
872504 NMP and NEP 2-Pyrrolidinone, 1-methyl- O=C1CCCN1C 99.1 350 FALSE 11.7 FALSE 82.7 0.1 - 1 0.1 - 1 TRUE FALSE FALSE -0.4 -0.3 -0.4 176282.8 N/A N/A 176282.8 -6.9 1.0 N/A 1.0 0.6 2.1
126998 Alkyl or aryl halides 1,3-Butadiene, 2-chloro- C=CC(=C)Cl 88.5 261 FALSE 11.6 FALSE 18.0 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 2.2 2.2 2075.5 N/A N/A 2075.5 0.4 18.2 N/A 18.2 3.5 48.1
104154 Hydrotropes and derivatives Benzenesulfonic acid, 4-methyl- 172.2
Cc1ccc(cc1)S(=O)(=O)O 923 FALSE 188.2 TRUE 61.5 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A -3.4 -3.4 1000091.5 N/A N/A 1000091.5 -6.9 1.0 N/A 1.0 3.2 2.4
111466 Ethylene glycol ethers Ethanol, 2,2’-oxybis- OCCOCCO 106.1 236 FALSE 11.5 FALSE 82.7 100 - 1,000 10 - 100 TRUE FALSE FALSE N/A -1.1 -1.1 999997.4 N/A N/A 999997.4 -7.1 1.0 100.0 100.0 0.6 0.8
97881 Acrylates/methylacrylates 2-Propenoic acid, 2-methyl-, butyl ester 142.2
CCCCOC(=O)C(=C)C 139 FALSE 11.3 FALSE 75.4 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 2.9 2.7 2.9 1559.1 N/A N/A 1559.1 -1.7 39.6 N/A 39.6 0.7 5.5

Unclassified
ENV/JM/MONO(2018)27 │ 57

HAZARD
FOODWEB HAZARD ASSESSMENT FACTOR
AQUATIC TOXICITY ENDOCRINE EFFECTS MODE OF ACTION (MoA) CRITICAL BODY RESIDUE (fish) BIOACTIVITY CHEMCIAL REACTIVITY
(HAF)

USFD
MoA Critical Fish in vivo
Empiri USFD A Unspecifi Carcinogenic in vitro
OASIS USFDA by Body Toxicity Ratio TOX21 Protein DNA DNA alerts for mutagenic Chromosom Water
cal Selected Fish A EDC EDC MoA by USEPA ed Toxicity Ratio Toxicity TOXCAST Protein DNA Is DNA ity (genotox mutagenic RAIDAR RAIDAR Water
Model Fish LC50 Estrogen Androg EDC MoA by USEP Residue >10 and 2014 binding by Is protein binding by AMES, MN and ity al aberration HAF is
CAS Fish LC50 Databa Datab Verharr MOATox by MoA by ASTER Reactivity (CBRnarcosis / Ratio >10 2014 binding by binding by Binder and ity (Ames HAF HAF HAF is
(mg/L) Binding en Database OASIS A Associated Reactive MoA (1=bioactiv OASIS Binder ? OASIS CA by OASIS (Micronucl by OASIS Moderate
LC50 (mg/L) se ase Class Grouping by OASIS CBRfishLC50) ? (bioactivity) OECD OECD ? nongenotox) test) alerts (Water) (Soil) High ?
Binding Assay MOAT with LC50 ? e) v1.3 v.1.3 v.1.3 eus) alerts v1.1 ?
(mg/L) Value Endpo MoA ? alerts by ISS by ISS
ox (mmol/kg) by ISS
int

65652417 N/A 0.0 Not Active


0.0 Non binder, without N/A
NH2 group
OH or N/A N/A possibleunspecified
Class 5 (NotReactive N/A to these rules)
classify according
to N/A Nonpolar narcosis TRUE 0.0 7303.4 TRUE TRUE N/A N/A No alert found FALSE
No alert found ##### No alert found No alert found No alert found
No alert found
No alert found No alert found 0.000219 8.44E-07 FALSE
H-acceptor-path3-H-acceptor TRUE
81776 46.0 0.9 N/AOH or N/A
46.0 Non binder, without N/A
NH2 group N/A Class 5 (NotReactive to N/A
possibleunspecified N/A to these rules)
classify according Alkylation / arylation based reactivity TRUE 1613.8 0.0 FALSE FALSE N/A N/A No alert found FALSE
No alert found AN2|AN2 >> #####
alert found
NoMichael-type quinoid
Quinones
addition, structures|AN2
(Genotox)|Structural Michael-type addition,
Anthrones|Quinones
No alert found>>alert alert structures
quinoid
No
carcinogenicity >> Quinones|Non-covalent
found 0.004529
H-acceptor-path3-H-acceptor|Quinones
for genotoxic FALSE
4.54E-04 TRUE interaction|Non-covalent interaction >> DNA intercalation|Non-covalent interaction >> DNA intercalation >>
No alert found FALSE
No alert found ##### No alert found No alert found
No alert found
No alert found No alert found No alert found 9.51E-09 2.05E-07 FALSE
No alert found FALSE
107879 1000.0 1179.4 1000.0 Non binder, non cyclic N/A
N/A structure N/A N/A Class 1 (narcosis or baseline
Basesurface toxicity)N/A
narcotics
N/A Nonpolar narcosis FALSE 15.8 0.2 FALSE FALSE Active N/A
No alert found FALSE
No alert found ##### No alert found No alert found
No alert found
No alert found No alert found No alert found 3.30E-05 4.30E-10 FALSE
No alert found TRUE
141628 0.0 0.0 N/A
N/A structure
100.0 Non binder, non cyclic N/A N/A possibleunspecified
Class 5 (NotReactive N/A to these rules)
classify according
to N/A TRUE 1245.6 0.0 FALSE FALSE N/A N/A
No alert found FALSE
No alert found No alert found ##### No alert
Michael addition|Michael addition alert found
NoP450
found >> NoActivation
Mediated to Quinones Quinone-type
alert
Noand
H-acceptor-path3-H-acceptor
alert found 1.28E-04 TRUE
Chemicals|Michael
found 0.004659 >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
additionFALSE
91510 N/A 0.2 N/AOH or N/A
0.2 Non binder, without N/A
NH2 group N/A possible to N/A
Class 5 (NotEsters N/A to these rules)
classify according Ester narcosis FALSE 18.8 0.2 FALSE FALSE N/A N/A
Michael
No
TRUE >>addition
Addition
Michael addition|Michael
Michael Addition|Michael Michael
Polarised
addition
found
alert>> ##### No
Alkenes|Michael
conjugated
onaddition|Michael found
addition
addition
alert
systems No
>> alert
with electron Alkenes
withdrawing
Polarised
>>Polarised >>found
alert
No group|Michael
foundAlkenes-Michael alkene
Addition >>
AN2|AN2
addition|Michael Michael
- esters
H-acceptor-path3-H-acceptor
Polarised >> Polarised
addition
2.19E-07
>> Michael
addition to alpha, systems
FALSE
Alkenes-Michael
conjugated
on1.61E-06
addition FALSE
with
addition
beta-unsaturated and
Alpha,
>>acids
electron beta-
withdrawingunsaturated
esters|AN2 alpha,beta-Carbonyl
>>Michael
group>> compounds
esters addition to alpha, acidsdouble
with polarized
beta-unsaturated bonds>> alp
and esters
141322 2.1 69.5 -10000 LogRP ER Gene (Reporter
N/A structure
2.1 Non binder, non cyclic Gene Assay)
Reactive
Class 3 (unspecific N/A
unspecified
reactivity) N/A Acrylate toxicity TRUE 0.2 14.6 TRUE TRUE Active 1
No alert found FALSE
No alert found No alert found
No alert found for nongenotoxic
##### Structural alert No No alert found
alert found
carcinogenicity|Substituted
alert found No n-alkylcarboxylic
No alert acids9.21E-08
found 2.31E-09 FALSE
(Nongenotox) FALSE
77996 1000.0 5809.2 1000.0 Non binder, non cyclic N/A
N/A structure N/A N/A Class 1 (narcosis or baseline
Basesurface toxicity)N/A
narcotics
N/A Nonpolar narcosis FALSE 120.9 0.0 FALSE FALSE N/A N/A
No alert found FALSE
No alert found No alert found ##### No alert found No alert found
No alert found Ac-SN2|Ac-SN21.15E-07
H-acceptor-path3-H-acceptor
No alert found 1.64E-07
>> Acylation an activated
involvingFALSE (glucuronidated) ester group|Ac-SN2 >> Acylation involving an activated (glucuronidated) ester gro
FALSE
94133 6.4 2.1 -2.52 LogRP ER Gene (Reporter
OH grooup
6.4 Moderate binder,N/A Gene
Class 2 (less Assay)
inert
Phenols Anilines
and N/A
compounds) N/A Ester narcosis FALSE 1.7 1.8 FALSE FALSE N/A N/A
No alert found FALSE
No alert found ##### No alert found No alert found
No alert found
No alert found Oxolane
No alert found No alert found 1.05E-08 2.58E-07 FALSE FALSE
109999 2160.0 667.8 2160.0 Non binder, without N/A
NH2 group
N/AOH or N/A N/A Class 1 (narcosis or baseline
Basesurface toxicity)N/A
narcotics
N/A Nonpolar narcosis FALSE 32.8 0.1 FALSE FALSE N/A N/A
No alert found FALSE
No alert found No alert found ##### No alert
Michael addition|Michael found >>
addition Mediated
alert found
NoP450 No
alert found
NoActivation Noand
alert found
to Quinones found 6.88E-05
Quinone-type
alert 4.17E-07 FALSE
Chemicals|Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
TRUE
64800835 N/A 0.1 N/AOH or N/A
0.1 Non binder, without N/A
NH2 group N/A Class 1 (narcosis or baseline
Basesurface toxicity)N/A
narcotics
N/A Nonpolar narcosis FALSE 9.1 0.3 FALSE FALSE N/A N/A
No alert found FALSE
No alert found SN1|SN1 >>#####
No alert found Ion formation|SN1
No alert
Nitrenium Nitrenium
found
found No alert>> found
Ion formation
No alert Secondary
>> found
No alert >> Michael
AN2|AN2aromatic addition
amine
5.26E-09 to the quinoid
2.36E-07 structures|AN2 >> Michael addition to the quinoid type structures >> N-Subsituted Aromatic Amines
FALSEtypeFALSE
1119400 N/A 1290.6 1290.6 Non binder, non cyclic N/A
N/A structure N/A N/A Class 3 (unspecific N/A
Esters reactivity) N/A Diester toxicity FALSE 9.4 0.3 FALSE FALSE Active N/A
3896115 100.0 0.0 100.0 Non binder, without N/A
NH2 group
N/AOH or N/A N/A N/A N/A
Reactive unspecified N/A Uncoupler of oxidative phosphorylation TRUE 4561.4 0.0 FALSE FALSE N/A No alert found FALSE
1 No alert found SN2|SN2
Radical|Radical >>TRUE
>> Generation ofanROS
SN2 atAliphatic halogens
Carbon
sp3 by depletion at analert
Radical for
Aliphatic
mechanism
halogens
sp3
(indirect)|Radical
Aliphatic
>>
>> SN2
(Genotox)|Structural
atom|SN2
Radical|Radical
glutathione atom
Generation of ROS
formation
found
>> Aliphatic
alert
ROS
No carcinogenicity
via by
halides
0.001787 2.42E-05
glutathione
(indirect)|Radical
>>halogen|H-acceptor-path3-H-acceptor
genotoxic
Carbon >>TRUE
depletion (indirect)
Radical >> Haloalkanes
FALSE
mechanism Heteroatom|Radical
formation (indirect)
via ROSContaining >> Alkylation
>> Radical mechanism
>> Haloalcohols|SN2|SN2 formation
by epoxide
via ROS (indirec
metabolic
139968 N/A 115.5 115.5 Non binder, non cyclic N/A
N/A structure N/A N/A Class 3 (unspecific N/A
unspecified
Reactivereactivity) N/A Nonpolar narcosis TRUE 0.5 6.1 FALSE FALSE Active N/A No alert found FALSE
No alert found No alert found ##### No alert found No alert found No alert found
No alert found No alert found 3.59E-06 2.10E-05 FALSE FALSE
H-acceptor-path3-H-acceptor
151213 N/A 115.5 115.5 Non binder, non cyclic -10000 LogRP ER Gene (Reporter
N/A structure Gene Assay)
Reactive
Class 3 (unspecific N/A
unspecified
reactivity) N/A Nonpolar narcosis TRUE 1.3 2.3 FALSE FALSE Active No alert found FALSE
1 No alert found ##### No alert found No alert found No alert found
No alert found
No alert found No alert found 1.35E-05 7.89E-05 FALSE
H-acceptor-path3-H-acceptor TRUE
2235543 N/A 115.5 115.5 N/A
N/A structure
Non binder, non cyclic N/A N/A N/A
unspecified
Reactivereactivity)
Class 3 (unspecific N/A Nonpolar narcosis TRUE 6.2 0.5 FALSE FALSE N/A No alert found FALSE
1 No alert found No alert found ##### Simple aldehyde
No alert found alert found Simple
No(Genotox)|Structural alert Simple
for
aldehyde No
aldehyde
genotoxic alert found 2.72E-07 1.60E-06 FALSE FALSE
carcinogenicity
112301 0.6 4.1 0.6 Non binder, non cyclic -10000 LogRP ER Gene (Reporter
N/A structure Basesurface
Gene
Class 1 (narcosis toxicity)N/A
narcotics
Narcosis
or baseline
Assay) Nonpolar narcosis FALSE 7.0 0.4 FALSE FALSE Active No alert found FALSE
1 No alert found No alert found ##### No alert found No alert found No alert found
No alert found No alert found 1.21E-06 5.30E-07 FALSE FALSE
No alert found
4247023 N/A 1.0 1.0 N/AOH or N/A
Non binder, without N/A
NH2 group N/A N/A Esters N/A N/A Ester narcosis FALSE 0.4 7.1 FALSE FALSE N/A N/A No alert found FALSE
No alert found ##### >>
Acylation|Acylation
No alert found andNo
Isocyanates
Isocyanate and Isocyanate
found groups
Isothiocyanates|Acylation
alert
isothiocyanate Isocyanate
and
(Genotox)|Primary and
Noaromatic
and
Isocyanates
>>isothiocyanate found 3.11E-07
groups|Primary
isothiocyanate
alert amine
>>
aromatic
groups|Primary
amine,hydroxyl
Isothiocyanates its derived
FALSE
aromatic
and
amine,hydroxyl
Isocyanates
2.76E-07 its
hydroxyl
esters
amine
FALSE
amine, derived
amine
(Genotox)|Structural
and alert for
its derived
andesters genotoxic carcinogenicity
esters
No alert found FALSE
No alert found No alert found ##### No alert found No alert found
No alert found Ac-SN2|Ac-SN21.59E-07
H-acceptor-path3-H-acceptor
No alert found 1.70E-07
>> Acylation an activated
involvingFALSE (glucuronidated) ester group|Ac-SN2 >> Acylation involving an activated (glucuronidated) ester gro
FALSE
94268 N/A 0.9 OH grooup -2 LogRP ER Gene (Reporter
0.9 Moderate binder,N/A Gene inert
Phenols
Class 2 (less Anilines
and N/A
compounds)
Assay) N/A Ester narcosis FALSE 0.5 6.3 FALSE FALSE N/A N/A
110714 500.0 8834.1 N/A
N/A structure
500.0 Non binder, non cyclic N/A N/A Class 5 (NotBasesurface narcotics
classify
possible to N/A N/A to these rules)
according Nonpolar narcosis FALSE 5.6 0.5 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found ##### No alert found No alert found
No alert found No alert found 1.36E-08 3.19E-07 FALSE
H-acceptor-path3-H-acceptor
No alert found FALSE
SN2|SN2
SNVinyl|SNVinyl >> SN2
>> SNVinyl atreaction
TRUE No
a vinylic sp2
aalert
at(sp2) carbon >>>>
atom|SNVinyl
SN2|SN2
carbon
found No
SN2 alert
SNVinyl
Epoxidation
>>#####
atom|SN2 Noa sp2
at aatvinylic
Aliphatic
of found
reaction found
carbon
(sp2)
alert
Alkenes|SN2 atom
carbon alert >>
Epoxidation
Noatom
>> oftype
No alert
Vinyl
found
>> Polarised found
Aliphatic
alkenes Alkenes
alert
Nowith
compounds >>8.89E-08
with
halogen
a found grouppolarised
4.04E-08
leavingwithdrawing
Halogenated
electron alkenes FALSE
FALSE
groups
156605 N/A 13.8 N/A
N/A structure
13.8 Non binder, non cyclic N/A N/A Class 1 (narcosis or baseline
Basesurface toxicity)N/A
narcotics
N/A Nonpolar narcosis FALSE 1.4 2.2 FALSE FALSE N/A N/A
56803373 N/A 0.0 Not Active
0.0 Non binder, without N/A
NH2 group
OH or N/A N/A possibleunspecified
Class 5 (NotReactive N/A to these rules)
classify according
to N/A Nonpolar narcosis TRUE 2.4 1.2 FALSE FALSE N/A No alert found FALSE
1 No alert found No alert found ##### No alert found No alert found
No alert found No alert found 7.25E-05 5.10E-07 FALSE
H-acceptor-path3-H-acceptor
No alert found TRUE
No alert found FALSE
No alert found ##### No alert found No alert found
No alert found
No alert found No alert found No alert found 1.59E-07 6.66E-07 FALSE
H-acceptor-path3-H-acceptor FALSE
93890 6.7 63.7 6.7 Non binder, without N/A
NH2 group
N/AOH or N/A N/A Class 3 (unspecific N/A
Esters reactivity) N/A Ester narcosis FALSE 1.0 2.9 FALSE FALSE Active N/A
25265774 19.0 22.6 19.0 N/A
N/A structure
Non binder, non cyclic N/A N/A N/A
Esters reactivity)
Class 3 (unspecific N/A Ester narcosis FALSE 4.6 0.7 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found ##### Structural alert No
No alert found alert found No
for nongenotoxic alert found No alert
H-acceptor-path3-H-acceptor
carcinogenicity|Substituted acids2.57E-07
found 2.43E-07
n-alkylcarboxylic FALSE FALSE
(Nongenotox)
26264051 N/A 10.8 10.8 Non binder, without OH or N/A
Not Active N/A
NH2 group N/A Class 5 (NotReactive to N/A
possibleunspecified N/A to these rules)
classify according Nonpolar narcosis TRUE 1144.9 0.0 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found ##### No alert found No alert found No alert found
No alert found No alert found 4.21E-05 1.33E-04 FALSE
H-acceptor-path3-H-acceptor TRUE
2422915 100.0 0.0 100.0 N/AOH or N/A
Non binder, without N/A
NH2 group N/A Class 5 (NotReactive to N/A
possibleunspecified N/A to these rules)
classify according Isocyanate based reactivity TRUE 7854.7 0.0 FALSE FALSE N/A N/A Acylation|Acylation >> AcylTRUE
Acylation|Acylation nucleophilic
viaNo
>> Isocyanates
transfer addition
Related
andMichael
alert found ##### No alert
addition|Michael >>>>
found
addition
reaction|Acylation
Chemicals|Acylation >>
Acyl and
via
alert found
P450
Notransfer
Isocyanates Related
nucleophilic
Mediated to Quinones
addition
found
alertChemicals
NoActivation Noand
>> Isocyanates
reaction found 0.00134
Isocyanates,
>>Quinone-type
alert
H-acceptor-path3-H-acceptor 2.93E-06 TRUE
Chemicals|Michael
Isothiocyanates >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols
additionFALSE
94188 N/A 0.7 0.7 Strong binder, OH (Receptor
group -2.54 LogRBAER BindingClass
N/A Binding
2 (less Anilines
and N/A
Assay)
inert compounds)
Phenols N/A Ester narcosis FALSE 0.3 10.0 FALSE FALSE N/A N/A SN2|SN2 >> SN2|SN2 TRUE
>> SN2
SN2 Reaction a sp3 carbon
atreaction alert
at sp3
No found
carbon
atom|SN2 atom|SN2
Michael >> SN2
Reaction
#####
SN2
>> addition|Michael found
a sp3
ataddition
alert
Noreaction >>
sp3
atcarbon atom
carbon
alert
NoP450 atom
>>
found alertalkyl
Allyl
NoActivation
>>
Activated
Mediated and and
related
and
to Quinones
esters Quinone-type
chemicals
alert
thioesters
No
H-acceptor-path3-H-acceptor
found
acetates 3.09E-07 FALSE
Chemicals|Michael
found 4.44E-07 >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
additionFALSE
7425141 N/A 0.0 0.0 N/A
N/A structure
Non binder, non cyclic N/A N/A possible to N/A
Class 5 (NotEsters N/A to these rules)
classify according Ester narcosis FALSE 2.4 1.3 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found ##### Structural alert No
No alert found alert found No
for nongenotoxic alert found
carcinogenicity|Substituted n-alkylcarboxylic
No alert
H-acceptor-path3-H-acceptor acids8.96E-08
found 2.39E-05 FALSE
(Nongenotox) TRUE
No alert found FALSE
No alert found ##### No alert found No alert found
No alert found
No alert found No alert found No alert found 1.34E-08 4.31E-07 FALSE
H-acceptor-path3-H-acceptor FALSE
70657704 N/A 2334.6 2334.6 Non binder, without N/A
NH2 group
N/AOH or N/A N/A N/A Esters N/A N/A Ester narcosis FALSE 19.7 0.2 FALSE FALSE N/A N/A
62442 334.0 290.3 334.0 N/AOH or N/A
Non binder, without N/A
NH2 group N/A Class 5 (NotBasesurface narcotics
classify
possible to N/A N/A to these rules)
according Nonpolar narcosis FALSE 56.3 0.1 FALSE FALSE N/A TRUE
>> Ester
Acylation|Acylation
1 Acylation|Acylation >> Direct
aminolysis|Acylation Involving
>>
No
alert found
No Acylation a #####
aminolysis
alert found
Ester >> Amides
group|Acylation
LeavingAromatic alert
>>
Noamine
N-acyl found
Direct Aromatic
Acylation
(Genotox)|Structural alert amine
a Leaving
Aromatic
N-acyl
Involving group
No
N-acyl
for genotoxic found
>> 2.35E-08 1.90E-07 FALSE FALSE
Acetates
carcinogenicity
amine|H-acceptor-path3-H-acceptor
alert
36437373 N/A 0.0 0.0 OH or
0.001<RBA<0.1
Non binder, impaired N/A
NH2 group
N/A N/A N/A
unspecified
Reactivereactivity)
Class 3 (unspecific N/A Uncoupler of oxidative phosphorylation TRUE 0.7 4.3 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found
No alert found ##### Hydrazine (Genotox)|Structural Hydrazine
No alert found alert No alert found 0.003193 3.28E-05 TRUE
carcinogenicity
H-acceptor-path3-H-acceptor|Hydrazine
for genotoxic FALSE
68398196 N/A 0.0 0.0 N/AOH or N/A
Non binder, without N/A
NH2 group N/A narcotics
classify
possible to N/A
Class 5 (NotBasesurface N/A to these rules)
according Nonpolar narcosis FALSE 3.4 0.9 FALSE FALSE N/A N/A No alert found FALSE
No alert found Michael addition|Michael
No alert found found >>
addition
##### No alert Mediated
alert found
NoP450 No
alert found
NoActivation Noand
alert found
to Quinones found 0.000694
Quinone-type
alert addition >>
2.26E-06 FALSE
Chemicals|Michael P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
TRUE
No alert found FALSE
No alert found No alert found
No alert found alert found Simple
No(Genotox)|Structural
##### Simple aldehyde alert for
aldehyde No
aldehyde
genotoxic
Simple alert found 1.91E-06 2.12E-05 FALSE
carcinogenicity FALSE
100527 1.1 158.7 -10000
N/AOH or
1.1 Non binder, without LogRP ER Gene (Reporter
NH2 group Assay)
Aldehydes
Gene
Class 3 (unspecific Reactivity
reactivity) N/A Carbonyl reactivity (aldehyde eq. # 1) FALSE 0.0 119.5 TRUE FALSE N/A 1
SN2|SN2
SN2|SN2 >> >> SN2
Nucleophilic reactionNo
TRUE
substitution at sp3
atsp3 found
carbon
alertcarbon atom|SN2
alert
No atom|SN2 >>
#####
found SN2 alert found
Noreaction
>>Nucleophilic No alert
at sp3
substitution sp3
atfound
carbon carbon
atom atom
alert
No Alkyl
>> >>
halides No alert found 6.46E-09 1.95E-07 FALSE
Alkyl halides
H-acceptor-path3-H-acceptor
found FALSE
3327228 N/A 1340000.0 1340000.0 Non binder, non Active
cyclic
Not N/A
structure N/A N/A Class 5 (NotReactive N/A to these rules)
classify according
to N/A
possibleunspecified Quaternary ammonium compounds TRUE 8731.5 0.0 FALSE FALSE N/A 1
112538 1.0 0.6 N/A
N/A structure
1.0 Non binder, non cyclic N/A N/A Basesurface
Class 1 (narcosis N/A
or baseline toxicity)N/A
narcotics Nonpolar narcosis FALSE 33.7 0.1 FALSE FALSE Active N/A No alert found FALSE
No alert found No alert found ##### No alert found No alert found No alert found
No alert found No alert found 3.93E-06 8.71E-07 FALSE FALSE
No alert found
128370 0.4 0.0 0.4 Non binder, impaired or NH2LogRP
OH-10000
0.001<RBA<0.1 Gene
Class 2 (less
group ER Gene (Reporter Assay)
inert
Phenols and N/A
compounds) AChE inhibition via carbamate moiety
Anilines Polar narcosis FALSE 4.7 0.6 FALSE FALSE Active No alert found FALSE
1 No alert found Michael addition|Michael
No alert found found >>
addition
##### No alert Mediated
alert found
NoP450 No
alert found
NoActivation Noand
alert found
to Quinones found 0.0002
Quinone-type
alert 6.47E-06 FALSE
Chemicals|Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols
TRUE
TRUE
>> Ester
Acylation|Acylation
Acylation|Acylation No Acylation
>> Direct
aminolysis|Acylation No
alert found a #####
aminolysis
alert found
Ester
Involving
>> Amides
alert
group|Acylation
>>
LeavingNo alert
found No>> Acylation
found
Direct Involving
No alert group
a LeavingNo found
alert>> 5.76E-09 2.06E-07 FALSE
Acetates
H-acceptor-path3-H-acceptor
found FALSE
105602 100.0 1470.7 N/AOH or N/A
100.0 Non binder, without N/A
NH2 group N/A Class 5 (NotBasesurface narcotics
classify
possible to N/A N/A to these rules)
according Nonpolar narcosis FALSE 1.0 2.9 FALSE FALSE Active N/A
29036020 N/A 0.0 0.0 Non binder, without N/A
NH2 group
N/AOH or N/A N/A narcotics
classify
possible to N/A
Class 5 (NotBasesurface N/A to these rules)
according Nonpolar narcosis FALSE 0.5 5.9 FALSE FALSE N/A N/A No alert found FALSE
No alert found ##### No alert found No alert found
No alert found
No alert found No alert found No alert found 0.001018 1.15E-06
No alert found TRUE FALSE
Ring opening
SN2|SN2
SN2|SN2 >> TRUE
>> Epoxides Related
andSN2|SN2
SN2 reaction|SN2 SN2|SN2
Ring
>>
>>Chemicals|SN2 SN2
Direct
direct
>>TRUE
opening
Alkylation, reaction
acting
>> Epoxides and
>>
Epoxides
Actingepoxides
Epoxides and
and
SN2|SN2
aziridines
Related
Epoxides,
and >>
Aziridines
related|SN2
Chemicals
related|SN2 >>
and
>> Direct
Epoxides
Alkylation, and
direct
(Genotox)|Structural direct
alert
acting
Acting
Epoxides
Sulfuranes
Epoxides
Alkylation, and
Epoxides
for
aziridines and
and
alert and related
>>
3.21E-06
related|SN2
related
carcinogenicity
found
epoxides >> Epoxides
Alkylation,
>>5.21E-06
Epoxides
No aziridines|H-acceptor-path3-H-acceptor
genotoxic
acting
epoxides and acting
FALSE
direct epoxides and related >> Epoxides and Aziridines
FALSE
Aziridines
2451629 77.0 358.6 77.0 N/AOH or N/A
Non binder, without N/A
NH2 group N/A N/A
unspecified
Reactivereactivity)
Class 3 (unspecific N/A Alkylation / arylation based reactivity TRUE 0.5 6.5 FALSE FALSE Active 1
614459 1.6 17.0 1.6 N/AOH or N/A
Non binder, without N/A
NH2 group N/A to N/A
possibleunspecified
Class 5 (NotReactive N/A to these rules)
classify according Sulfhydryl based reactivity TRUE 0.3 9.0 FALSE FALSE Active N/A Radical reactions|Radical reactions >>
No alert found FALSE No found
alertradical
Free ##### No
alert found
No formation|Radical >> Free
alert found
reactions found
radical
No alert No alert
formation peroxyNo alert found 3.77E-07 9.67E-07 FALSE FALSE
compounds
H-acceptor-path3-H-acceptor
Organic
>> found
79414 85.0 7162.9 85.0 -10000 LogRP ER Gene (Reporter
N/A structure
Non binder, non cyclic Gene Assay)
Reactive
Class 3 (unspecific N/A
unspecified
reactivity) N/A Nonpolar narcosis TRUE 1.4 2.2 FALSE FALSE N/A No alert found FALSE
1 No alert found No alert found
No alert found ##### No alert found No alert found No alert found AN2|AN2 >> Michael
H-acceptor-path3-H-acceptor addition
9.22E-08 FALSE
to alpha,
4.44E-07 FALSE acids and esters|AN2 >> Michael addition to alpha, beta-unsaturated acids and esters >> alp
beta-unsaturated
87229 N/A 0.1 0.1 Strong binder, OH group N/A
N/A N/A N/A Phenols
Class 2 (less Anilines
and N/A
inert compounds) N/A Ester narcosis FALSE 1.1 2.8 FALSE FALSE N/A N/A No alert found FALSE
No alert found ##### No alert
Michael addition|Michael
No alert found NoP450
found >>
addition Mediated
alert found NoActivation to Quinones Quinone-type
alert
Noand
H-acceptor-path3-H-acceptor
alert found 1.25E-06 FALSE
Chemicals|Michael
found 7.39E-06 >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
additionFALSE
120558 N/A 30.0 30.0 Non binder, without N/A
NH2 group
N/AOH or N/A N/A Class 3 (unspecific N/A
Esters reactivity) N/A Diester toxicity FALSE 5.4 0.6 FALSE FALSE Active No alert found FALSE
1 No alert found No alert found
No alert found ##### No alert found No alert found No alert found No alert found 8.86E-05 1.50E-04 FALSE
H-acceptor-path3-H-acceptor TRUE
108316 75.0 222.6 75.0 OH or N/A
Not Active
Non binder, without N/A
NH2 group N/A Class 3 (unspecific N/A
unspecified
Reactivereactivity) N/A Carbonyl based reactivity TRUE 2.4 1.3 FALSE FALSE N/A N/A >> Direct acylation
TRUE
Acylation|Acylation
Acylation|Acylation No
>> Direct alert found
Acylation
involving Involving
leaving
aNo found
alert group|Acylation alert
No>>
>> Direct acylation
group|Acylation
Leavingalpha,beta-unsaturated
a ##### Acylation
involving
carbonyls
found
Direct leaving group
Involving for genotoxic
group
carbonyls
Ac-SN2|Ac-SN2
alert
>> Anhydrides
a Leaving
alpha,beta-unsaturated
a(Genotox)|Structural
alpha,beta-unsaturated >>
4.61E-08 FALSE
acylation
of anhydrides)
4.85E-07
Ring opening
carcinogenicity
analogues
carbonyls|H-acceptor-path3-H-acceptor
Acetates
>>(sulphur FALSE
reaction|Ac-SN2 >> Ring opening acylation reaction >> Carboxylic acid Anhydrides
6386385 5.6 0.1 5.6 OH or
0.001<RBA<0.1
Non binder, impaired N/A
NH2 group
N/A N/A Phenols
Class 2 (less Anilines
and N/A
inert compounds) N/A Ester narcosis FALSE 103.8 0.0 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found addition
##### No alert
Michael addition|Michael NoP450
found >> Mediated
alert found NoActivation to QuinonesNoand found 6.55E-05
Quinone-type
alert
H-acceptor-path3-H-acceptor
alert found 3.51E-06 FALSE
Chemicals|Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols
TRUE
Acylation|Acylation >> Ester
Acylation|Acylation AN2|AN2
>> Direct
aminolysis
TRUE >>NoShiff
Involving Leaving
#####
a>>
found
alertbase
thiolysis|Acylation
orAcylation group|Acylation
aminolysis
EsterNo
formation No>> >>
Direct
alert
release|AN2
or thiolysis
found
alertaldehyde
after >>
Activated
found alert
NoShiff
Acylation found
base
Involving
aryl No alert
group
a Leavingafter
formation >>
H-acceptor-path3-H-acceptor
esters 2.17E-08
release
Acetates
found
aldehyde FALSE
3.83E-07Acetate
>> Specific FALSE
Esters|SN1|SN1 >> Nucleophilic attack after carbenium ion formation|SN1 >> Nucleophilic attack after carb
122792 13.0 261.2 N/AOH or N/A
13.0 Non binder, without N/A
NH2 group N/A N/A
Esters reactivity)
Class 3 (unspecific N/A Ester narcosis FALSE 0.2 12.4 TRUE FALSE N/A N/A
No alert found FALSE
No alert found ##### No alert found No alert found
No alert found
No alert found No alert found No alert found 0.000576 1.67E-03 FALSE
1-phenoxy-benzene|H-acceptor-path3-H-acceptor TRUE
28519020 N/A 1.7 1.7 OH or N/A
Not Active
Non binder, without N/A
NH2 group N/A possibleunspecified
Class 5 (NotReactive N/A to these rules)
classify according
to N/A Nonpolar narcosis TRUE 0.4 8.5 FALSE FALSE N/A N/A
106025 N/A 0.0 0.0 Non binder, without N/A
NH2 group
N/AOH or N/A N/A possible to N/A
Class 5 (NotEsters N/A to these rules)
classify according Ester narcosis FALSE 5.2 0.6 FALSE FALSE N/A N/A No alert found FALSE
Acylation|Acylation No Acylation
>> Direct No
alert foundInvolving LeavingNo
a #####
alert found alert found No>>
group|Acylation alert found
Direct Acylation found
Involving
No alert a LeavingNo group found
alert>>
H-acceptor-path3-H-acceptor 3.58E-05 2.50E-07 FALSE
Acetates TRUE
123773 N/A 22800000.0 22800000.0 N/A
N/A structure
Non binder, non cyclic N/A N/A possibleunspecified
Class 5 (NotReactive N/A to these rules)
classify according
to N/A Nonpolar narcosis TRUE 4042841.6 0.0 FALSE FALSE Active Addition
Michael addition|Michael
1 Michael Addition|Michael No
TRUE >>addition alert>>
Polarised Polarized
Azo
found Compounds
#####
Azo
addition|Michael
compounds|Michael
Michael azo >>
|Michael
addition
Addition
Aliphatic No
>>
and azoxy
Polarised
Polarised
addition >>Azo alertAzo
(Genotox)|Structural
alert found alert
>>
Aliphatic
Compounds
found
Compounds|Michael
No
compounds
Polarized
Azo No
azo >>alert
and
addition
for genotoxic
Azocarbonamides found 9.33E-09
Polarised
carcinogenicity
>> 2.54E-07 FALSE
Azo Compounds
azoxy|H-acceptor-path3-H-acceptor
Azocarbonamides FALSE
>> Azocarbonamides
302170 1720.0 1114.2 1720.0 N/A
N/A structure
Non binder, non cyclic N/A N/A Basesurface
Class 1 (narcosis N/A
or baseline toxicity)N/A
narcotics Nonpolar narcosis FALSE 15.1 0.2 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found
No alert found ##### No alert found No alert found No alert found No alert found 3.47E-08 1.34E-07 FALSE FALSE
H-acceptor-path3-H-acceptor
96231 N/A 1308.8 1308.8 N/A structure
Non binder, non cyclic Gene Assay)
Reactive
Class 3 (unspecific
-10000 LogRP ER Gene (Reporter N/A
unspecified
reactivity) N/A B-Halogenated alcohol based reactivity TRUE 12.7 0.2 FALSE FALSE Active N/A SN2|SN2 >> Nucleophilic
SN2|SN2 at sp3carbon
atsp3
reactionRadical|Radical
TRUE
substitution
>> SN2 atom|SN2
atom|SN2
SN2|SN2
carbon SN2
>>TRUE
>> Generation sp3 by
reaction
ofanROS
atAliphatic
SN2
>>Nucleophilic
>> glutathione
substitution
halogens
Carbon at
carbon
atom|SN2 atom
sp3
depletion atatom
Alkyl
Radical
(Genotox)|Structural
Radical|Radical
at sp3 >>
halogens
sp3
halides
analert
(indirect)|Radical
Aliphatic
>>
>>
SN2
>>carbon genotoxic
Carbon
Alkyl
for
Aliphatic
mechanism via
atom alert
ROS of ROS
formation
found
>> Aliphatic
No carcinogenicity
Generation
halogen
halides
>> halides
2.39E-08 1.24E-07
glutathione
(indirect)|Radical
by >>
depletionRadical
FALSE FALSE
mechanism
(indirect) via ROSContaining
>> Haloalkanes Heteroatom|Radical
formation (indirect) >> Radical mechanism
>> Haloalcohols|SN2|SN2 via ROS
>> Alkylation formation
by epoxide (indirec
metabolic
623427 N/A 318.3 318.3 N/A
N/A structure
Non binder, non cyclic N/A N/A Class 3 (unspecific N/A
Esters reactivity) N/A Ester narcosis FALSE 6.1 0.5 FALSE FALSE N/A N/A No alert found FALSE
No alert found Radical|Radical found
>> Radical
No alert mechanism
##### by ROS
No alert found alert found
Noformation or direct
No alert
(indirect) radical attack found 5.42E-09
on DNA|Radical
No alert
H-acceptor-path3-H-acceptor
found 1.17E-07
>> Radical mechanism ROS formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds
FALSE by FALSE
98884 33.7 370.3 33.7 Non binder, without N/A
NH2 group
N/AOH or N/A N/A N/A
unspecified
Reactivereactivity)
Class 3 (unspecific N/A Acylation based reactivity TRUE 0.6 5.3 FALSE FALSE N/A N/A TRUE
>> Direct
Acylation|Acylation
Acylation|Acylation >> Direct
acylation Acylation
involving
SN2|SN2 Involving
leaving Leaving
a TRUE
acylation >>
involving
Direct group|Acylation
aAcylation|Acylation
>> >>
Direct leaving
aDirect
halides
group|Acylation
Acyl >>
SN2|SN2
acylation >> Acyl
Direct
>>Acylation
Acyl
an involving
ofDirect
group|SN2
(Genotox)|Structural
Addition leaving
acylation
alert
a
Direct
Halide|Acylation >>
involving
Acyl
group
genotoxic
acylation
for
halides
Involving group
Addition
leaving
a No
(Thio)Acyl and
>>
leaving
a alert
>>carcinogenicity
Direct
halides
involving
a Leaving an
ofAcyl
found >>
>>
halides
Acyl
9.97E-08 >>halides
8.84E-07
Halides
(including
Direct
Acyl
Halide
(thio)carbamoyl
group
group|SN2 and
halide
Acylbenzyl
acylation cyanides
and
involving
FALSE aFALSE
carbamoyl group >> Acyl Halides
leavingderiv.)
68140487 N/A 0.0 0.0 N/AOH or N/A
Non binder, without N/A
NH2 group N/A Class 5 (NotBasesurface narcotics
classify
possible to N/A N/A to these rules)
according Nonpolar narcosis FALSE 5.4 0.6 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found
No alert found ##### No alert found No alert found No alert found No alert foundNo alert found 0.001039 2.48E-06 TRUE FALSE
1334787 N/A 58.0 58.0 N/AOH or N/A
Non binder, without N/A
NH2 group N/A Aldehydes
Class 3 (unspecific N/A
reactivity) N/A Carbonyl reactivity (aldehyde eq. # 1) FALSE 6.0 0.5 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found
No alert found ##### alpha,beta-unsaturated carbonyls
No alert found (Genotox)|Structural
alpha,beta-unsaturated No
alertalert
carbonyls
alpha,beta-unsaturated found 1.88E-06 4.63E-06 FALSE FALSE
carcinogenicity
carbonyls|H-acceptor-path3-H-acceptor
for genotoxic
133142 1000.0 0.1 1000.0 N/AOH or N/A
Non binder, without N/A
NH2 group N/A Class 5 (NotReactive to N/A
possibleunspecified N/A to these rules)
classify according Sulfhydryl based reactivity TRUE 76455.8 0.0 FALSE FALSE N/A N/A Acylation|Acylation TRUE
>> Direct
Acylation|Acylation >> Direct
acylation Acylation
involving aNo
Radical|RadicalInvolving
leaving Leaving
a #####
found No
mechanism
group|Acylation
>> Radical
alert by ROS
found
>> Direct
alert
group|Acylation alert found
Direct
formation
No>>
acylation No
(indirect)
Acylation
involving or direct
Involving
alert
a leaving a Leaving
radical No
attack
>> Diacyl alert
group found
H-acceptor-path3-H-acceptor
group
found anhydrides
0.009831
Anhydrides
DNA|Radical
on >>
peroxides, (sulphur
4.47E-05
>> Radical TRUE by
analogues
mechanism diacylformation
ROS
ofFALSE (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds
peroxides)
75650 856.0 1051.8 856.0 N/A
N/A structure
Non binder, non cyclic N/A N/A Basesurface
Class 1 (narcosis Narcosis
or baseline toxicity)N/A
narcotics Nonpolar narcosis FALSE 57.7 0.1 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found
No alert found ##### No alert found No alert found No alert found No alert foundNo alert found 2.85E-08 2.36E-07 FALSE FALSE
103117 1.1 2.0 1.1 N/A
N/A structure
Non binder, non cyclic N/A N/A Class 3 (unspecific N/A
unspecified
Reactivereactivity) N/A Acrylate toxicity TRUE 3.7 0.8 FALSE FALSE Active N/A Michael Addition|Michael Addition
Michael addition|Michael Michael
No
TRUE >>addition Michael
addition
found
alert>> systems
##### Structural
Alkenes|Michael
conjugated
onaddition|Michael
Polarised with
addition
addition for
No
>>
alertelectron >>found
alert
group|Michael
foundAlkenes-Michael
withdrawing
Polarised
alert
nongenotoxic
>>Polarised alkene
Addition
addition|Michael
carcinogenicity|Substituted
No
Alkenes >>
AN2|AN2 addition
Michael
esters
H-acceptor-path3-H-acceptor
Polarised 5.07E-07
>> Michael
-n-alkylcarboxylic acids
>> Polarised
addition (Nongenotox)
conjugated
on1.49E-07
addition systems
FALSE
to alpha,
Alkenes-Michael FALSE
with electron
addition
beta-unsaturated and beta-
withdrawing
Alpha,
>>acids group>>
unsaturated
esters|AN2 esters addition to alpha,
alpha,beta-Carbonyl
>>Michael beta-unsaturated
compounds acidsdouble
with polarized bonds>> alp
and esters
No alert found FALSE
Acylation|Acylation No Acylation
>> Direct Involving
No
alert found LeavingNo
a #####
alert found alert found No>>
group|Acylation Direct
alert Acylation
found a LeavingNo alert>>
group
H-acceptor-path3-H-acceptor
found
Involving
No alert 5.33E-05 2.52E-07 FALSE
Acetates
found TRUE
109295 N/A 0.0 0.0 N/AOH or N/A
Non binder, without N/A
NH2 group N/A possible to N/A
Class 5 (NotEsters N/A to these rules)
classify according Ester narcosis FALSE 2.2 1.4 FALSE FALSE N/A 1
112721 1.0 0.1 1.0 Non binder, non cyclic N/A
N/A structure N/A N/A Basesurface
Class 1 (narcosis N/A
or baseline toxicity)N/A
narcotics Nonpolar narcosis FALSE 138.7 0.0 FALSE FALSE Active No alert found FALSE
1 No alert found No alert found
No alert found ##### No alert found No alert found No alert found No alert found 2.24E-05 2.10E-06 FALSE
No alert found TRUE
101202 0.0 1.2 0.0 N/AOH or N/A
Non binder, without N/A
NH2 group N/A narcotics
classify
possible toNarcosis
Class 5 (NotBasesurface N/A to these rules)
according Nonpolar narcosis FALSE 0.1 50.7 TRUE FALSE Active No alert found FALSE
1 No alert found SN1|SN1 >>#####
No alert found Halogenated
Nitrenium No alert>>
benzene
Ion formation|SN1 No alert
Nitrenium
found found
Ion formation
(Nongenotox)|Structural >>for
alert
H-acceptor-path3-H-acceptor 0.000244 2.73E-06 FALSE
foundcarcinogenicity
No alertphenylureas
nongenotoxic
Aromatic TRUE
112072 20.0 318.9 20.0 N/A
N/A structure
Non binder, non cyclic N/A N/A N/A
Esters reactivity)
Class 3 (unspecific N/A Ester narcosis FALSE 0.4 8.5 FALSE FALSE N/A N/A No alert found FALSE
No alert found AN2|AN2 >> alertbase
NoShiff #####
found alertaldehyde
Noafter
formation release|AN2
found AN2|AN2 >>
>> ShiffNoShiff
base base after aldehyde
No alert
after aldehyde
formation
H-acceptor-path3-H-acceptor
found
alertformation 4.63E-08
release
release|AN2
found >> 1.02E-06
Specific
>>Shiff FALSE
formation
baseAcetate after aldehyde >>
FALSE
Esters|SN1|SN1 >> Specific
Nucleophilic
release Acetate
attack ion formation|SN1
Esters|SN1|SN1
after carbenium >> Nucleophilic
>> Nucleophilic after ion
carbenium
attack after attack fo
carb
109944 N/A 1976.5 1976.5 Non binder, non cyclic N/A
N/A structure N/A N/A Class 3 (unspecific N/A
Esters reactivity) N/A Nonpolar narcosis FALSE 27.6 0.1 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found
No alert found ##### No alert found No alert found No alert found No alert found 2.2E-08 4.93E-07 FALSE FALSE
H-acceptor-path3-H-acceptor
115106 4100.0 2564.6 4100.0 N/A
N/A structure
Non binder, non cyclic N/A N/A Basesurface
Class 1 (narcosis N/A
or baseline toxicity)N/A
narcotics Nonpolar narcosis FALSE 90.2 0.0 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found
No alert found ##### No alert found No alert found No alert found No alert found 9.23E-09 7.26E-08 FALSE FALSE
No alert found
79094 51.0 14381.1 51.0 Non binder, non cyclic N/A
N/A structure N/A N/A Class 5 (NotReactive toNarcosis
possibleunspecified N/A to these rules)
classify according Nonpolar narcosis TRUE 0.7 4.1 FALSE FALSE N/A N/A No alert found FALSE
No alert found No alert found
No alert found ##### No alert found No alert found No alert found No alert found 3.13E-07 1.59E-06 FALSE FALSE
H-acceptor-path3-H-acceptor
70321867 67.0 0.0 67.0 OH or
Not Active
Non binder, impaired N/A
NH2 group
N/A N/A Class 5 (NotReactive N/A to these rules)
classify according
to N/A
possibleunspecified Uncoupler of oxidative phosphorylation TRUE 2484.0 0.0 FALSE FALSE N/A N/A No alert found FALSE
No alert found ##### Hydrazine
Michael addition|Michael
No alert found >> Mediated
alert found
NoP450
(Genotox)|Structural
addition Activation
Hydrazine
alert to Quinones alert
Noand
carcinogenicity found 0.04595
Quinone-type
H-acceptor-path3-H-acceptor|Hydrazine
for genotoxic 4.52E-04 TRUE
Chemicals|Michael >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
additionFALSE
872504 500.0 6345.8 500.0 Non binder, without N/A
NH2 group
N/AOH or N/A N/A Class 5 (NotBasesurface narcotics
classify
possible to N/A N/A to these rules)
according Nonpolar narcosis FALSE 5.0 0.6 FALSE FALSE Active FALSE
Acylation|Acylation
1 No alert found No Acylation
>> Direct Involving
No
alert found LeavingNo
a #####
alert found alert found No>>
group|Acylation alert Acylation
found
Direct found
Involving
No alert Leaving
Noaalert No
foundgroup Acetates
found
alert>> 1E-08 1.28E-07 FALSE FALSE
126998 5.3 3.6 5.3 N/A
N/A structure
Non binder, non cyclic N/A N/A Class 3 (unspecific narcotics N/A
N/A
reactivity)
Basesurface Alkylation / arylation based reactivity FALSE 1.1 2.8 FALSE FALSE N/A N/A No alert found FALSE
No alert found AN2|AN2 >> alert found
NoThioacylation No alert found
via nucleophilic
##### AN2|AN2
addition after>> No alert found
Thioacylation
cysteine-mediated No
via No
alert found
nucleophilic
thioketene addition
formation|AN2after
alert found >>
2.21E-07 9.66E-09
Thioacylation
cysteine-mediated nucleophilic
viathioketene FALSE
FALSE formation|AN2 cysteine-mediated
addition after>> nucleophilic
Thioacylation viathioketene addition>>
formation Haloalkenes
after thioketene formation
with Electron-Withdrawing
cysteine-mediated >
Grou
104154 500.0 393000.0 500.0 Non binder, without N/A
NH2 group
N/AOH or N/A N/A Class 5 (NotReactive to N/A
possibleunspecified N/A to these rules)
classify according Nonpolar narcosis TRUE 2.9 1.0 FALSE FALSE N/A No alert found FALSE
1 No alert found No alert found
No alert found ##### Benzenesulfonic alert found
Noethers, No alert
methylation found
(Nongenotox)|Structural alert
No alert
H-acceptor-path3-H-acceptor 5.42E-08 2.78E-07
for nongenotoxic
found FALSE FALSE
carcinogenicity
111466 ##### 142000.0 10000.0 N/A structure
Non binder, non cyclic Class 5 (Not
-10000 LogRP ER Gene (Reporter narcotics
classify
Assay) toNarcosis
possible
Basesurface
Gene N/A to these rules)
according Nonpolar narcosis FALSE 9423.3 0.0 FALSE FALSE Active N/A No alert found FALSE
No alert found No alert found
No alert found ##### No alert found No alert found No alert found No alert found 3.86E-09 1.44E-07 FALSE FALSE
H-acceptor-path3-H-acceptor
97881 5.6 24.9 5.6 N/A
N/A structure
Non binder, non cyclic N/A N/A Class 3 (unspecific N/A
unspecified
Reactivereactivity) N/A Ester narcosis TRUE 1.6 1.9 FALSE FALSE N/A 1 Michael Addition|Michael Addition
Michael addition|Michael Michael
No
TRUE >>addition Michael
addition
found
alert>> ##### No
Alkenes|Michael
conjugated
onaddition|Michael
Polarised No
>> alert
with electron
found
addition
addition
alert
systems withdrawing
Polarised
>>Polarised alert Polarised
>>found
No group|Michael
Alkenes
foundAlkenes-Michael alkene
Addition >>
AN2|AN2
addition|Michael addition
Michael
- esters
H-acceptor-path3-H-acceptor addition
3.63E-08
>> Michael to alpha,
Alkenes-Michael
conjugated
on1.41E-07
addition
>> Polarised FALSE
with
addition
beta-unsaturated
systems
FALSE and
Alpha,
>>acids
electron beta-
withdrawing group>>
unsaturated
esters|AN2 compounds
esters addition to alpha,
alpha,beta-Carbonyl
>>Michael acidsdouble
with polarized
beta-unsaturated bonds>> alp
and esters

Unclassified
58 │ ENV/JM/MONO(2018)27

PRELIMINARY
PRELIMINARY CLASSIFICATION ADJUSTMENTS RISK CLASSIFICATION OTHER
CLASSIFICATION
AIR- QUATERNA
TERREST
WATER PROTEIN/DNA RY BIOAVAILA
EXPOSURE HAZARD MARGIN OF EXPOSURE RIAL FINAL CLASSIFICATION TRACKING STRUCTURAL VERIFICATION
PARTITION BINDING AMMONIU BILITY
HAZARD
ING M

Critical Quaternar
Critical Ratio of
air half- y Final
Preliminary Emission Rate Critical Terrestri Protein and Low Alternative
Preliminary Hazard Ratio of Critical Emmission to Actual life but ammoniu Exposure Final Hazard Risk Classification Track Use Pattern Flag SMILES OK ?
CAS Exposure @ Default 1 to Actual al HAF DNA Binder Bioavalibil Final Risk Classification Risk Adjustment Outcome Track Use Pattern Flags (UVCBs)
SMILES
Classification Emission (margin of exposure) low m Classificatio Classification Adjustment Rationale (UVCBs)
Classification kg/hr rate Emissio is Low ? ? ity ?
LogKaw compoun n
(kt/yr) n High ?
? d?

65652417 1 3 40.1 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
81776 2 3 1.9 10 - 100 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A Moderate potential for risk; member of a substance
ERC classified group that
this substance was not
having
as N/A moderateN/A for
a prioritized assessment
potential this timeits chemical group was not prioritized for assessme
for risk;athowever,

107879 1 1 921073.4 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

141628 1 2 262.1 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A

91510 1 3 1.9 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

141322 1 3 40026.4 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A

77996 1 1 3796909.5 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
ERC classified this substance as having low risk based on current use patterns; however, given the possible endocrine disrupting p
94133 1 2 76132.5 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Low current exposure, but possible endocrine disrupting properties N/A to the estrogen receptor (ER)
N/A due to binding

109999 1 1 834349.5 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

64800835 1 2 127.4 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

1119400 1 1 1666603.2 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
3896115 1 3 4.9 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
139968 1 1 2441.7 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 local RQ >10
moderate (mostly near field) moderate (mostly near field)Moderate potential for risk; member of a substance
ERC classified group that
this substance was not
having
as N/A moderateN/A for
a prioritized assessment
potential this timeits chemical group was not prioritized for assessme
for risk;athowever,
151213 1 2 650.7 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 local RQ >10
moderate (mostly near field) moderate (mostly near field) N/A N/A
2235543 1 1 32165.8 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
112301 1 1 7207.5 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
4247023 1 1 28169.3 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
ERC classified this substance as having low risk based on current use patterns; however, given the possible endocrine disrupting p
94268 1 2 55201.2 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Low current exposure, but possible endocrine disrupting properties N/A to the estrogen receptor (ER)
N/A due to binding
110714 1 1 646255.4 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

156605 3 1 98587.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
56803373 2 2 120.8 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 2 moderate (mostly near field) N/A N/A N/A N/A N/A N/A

93890 1 1 54989.6 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
25265774 1 1 36010.4 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
26264051 1 2 208.1 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 local RQ >10
moderate (mostly near field) moderate (mostly near field) N/A N/A N/A N/A
2422915 1 3 6.5 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) low (mostly
only ~1,000 kg exposure after WWTP ERC
near field)filter) Low current exposure, but high
(low exposure classified
hazard this substance as N/A
classification N/A for risk based on current use patterns; however, given the high hazard of the s
having low potential
94188 1 3 19738.3 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A endocrine
ERC classified
Low current exposure, but possible this substance
disrupting having
as N/A
properties lowtorisk
due based
N/A
binding toon usereceptor
estrogen
thecurrent however, given the possible endocrine disrupting p
patterns;(ER)
7425141 1 2 366.3 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

70657704 1 1 654295.3 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
62442 1 1 373076.9 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
36437373 1 3 2.7 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
68398196 1 2 12.6 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

100527 1 1 4592.5 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
Possible substitute for substances having a higher potential for risk
3327228 1 1 1356976.2 >100,000,000 TRUE FALSE TRUE FALSE TRUE FALSE 1 2 low (mostly near field) N/A N/A ERC classified this substance as N/A N/A for risk based on current use patterns; however, it is structurally similar to subs
having low potential
112538 1 1 2179.6 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
128370 1 2 43.0 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 local RQ >10
2 moderate (mostly near field) moderate (mostly near field) N/A N/A N/A N/A

105602 1 1 1521315.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
29036020 1 3 8.6 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) (low exposure
low (mostly
only ~1,000 kg exposure after WWTP ERC
near field)filter) Low current exposure, but high hazard this substance as N/A
classification
classified N/A for risk based on current use patterns; however, given the high hazard of the s
having low potential

2451629 3 1 2732.8 10,000 - 100,000 TRUE FALSE TRUE TRUE FALSE FALSE 3 2 moderate (up to far field) N/A N/A N/A N/A
614459 1 1 23254.8 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
79414 1 1 94992.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
87229 1 3 1184.7 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A endocrine
ERC classified
Low current exposure, but possible this substance
disrupting having
as N/A
properties lowtorisk
due based
N/A
binding toon usereceptor
estrogen
thecurrent however, given the possible endocrine disrupting p
patterns;(ER)
120558 1 2 98.9 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
108316 3 1 190058.3 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
6386385 1 2 131.3 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A having a higher
ERC classified
Possible substitute for substances potentialas
this substance having
forN/A N/A for risk based on current use patterns; however, it is structurally similar to subs
risk low potential

122792 1 1 402971.3 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

28519020 2 2 15.2 100 - 1,000 FALSE FALSE FALSE FALSE FALSE FALSE 2 2 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
106025 1 2 244.8 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
123773 1 1 939350.4 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
302170 1 1 252363.9 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
96231 1 1 366948.5 1,000,000 - 10,000,000 TRUE FALSE TRUE TRUE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A
623427 1 1 1615371.3 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
98884 1 1 87889.9 10,000,000 - 100,000,000 TRUE FALSE TRUE TRUE FALSE FALSE 1 2 low (mostly near field) N/A N/A ERC
Low current exposure, but high for reactivity
classified
potential havingtissues
as N/A
with biological
this substance based on current use patterns; however, given the high potential for reactivity of the
low risk N/A
68140487 1 3 8.4 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
1334787 1 1 4658.4 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
133142 1 3 0.9 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) low (mostly
only ~1,000 kg exposure after WWTP ERC
near field)filter) Low current exposure, but high
(low exposure classified
hazard this substance as N/A
classification N/A for risk based on current use patterns; however, given the high hazard of the s
having low potential
75650 3 1 307025.6 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
103117 1 1 17286.7 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 local RQ >10
moderate (mostly near field) moderate (mostly near field) N/A N/A

109295 1 2 164.5 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
112721 1 2 343.5 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A
101202 1 2 35.9 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
112072 1 1 189303.6 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
109944 1 1 398254.9 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
115106 3 1 948656.8 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
79094 3 1 28020.0 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A
70321867 1 3 0.2 10 - 100 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
872504 1 1 876053.5 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
126998 1 1 39713.2 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
104154 1 1 161494.1 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
111466 1 1 2270879.2 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
97881 1 1 241363.6 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

Unclassified
ENV/JM/MONO(2018)27 │ 59

CHEMICAL IDENTITY EXPOSURE FATE

SUBSTANCE AND GROUPING FOR CMP PERSISTENCE EMISSION RATE (EA) PHYSICO-CHEMCIAL PROPERTIES BIOACCUMULATION

ACD Empirical
Critically Annual Empirical
Selected Medi Selec Water Model Empirical Selected Half-Life 1
Molecular Overall Long Critically WWTP tonnage after Large Moderate Low ACD Water Sol. Water Sol. Selected Half-life 1
Air Half Annual Tonnage Empirical an ted Sol. SRC LogK BCF 5% BCF 5% BCF 5% kg
CAS CMP Phase 3 Group Substance Name SMILES Weight Persistence Overall Long Half Removal WWTP value for value for value for @ pH 7 REACH Water Sol kg Fish
life (kilotonnes) LogKow Log LogK Databas aw Lipid Fish Lipid Fish Lipid Fish Mammal
(g/mol) (hours) Persisten Life in Air (%) Removal tonnage tonnage tonnage (mg/L) Database (mg/L) (days)
(hours) D @ ow e (L/kg) (L/kg) (L/kg) (days)
ce (kilotonnes) (mg/L)
pH 7 (mg/L)

577117 Esters Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC
422.6 181 FALSE 11.1 FALSE 82.8 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 1.0 1.0 13052.9 N/A N/A 13052.9 -9.7 1.4 N/A 1.4 2.3 10.9
36653824 Alcohols 1-Hexadecanol CCCCCCCCCCCCCCCCO
242.5 984 FALSE 10.8 FALSE 84.9 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 6.9 6.9 0.0 N/A N/A 0.0 -2.7 39293.8 1230.0 1230.0 1.0 191.2

92706 INDIVIDUAL - 3-Hydroxy-2-naphthoic


2-Naphthalenecarboxylic
acid acid, 3-hydroxy- OC(=O)c1cc2ccccc2cc1O
188.2 415 FALSE 10.6 FALSE 82.8 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 3.1 0.3 3.1 61273.4 N/A N/A 61273.4 -7.2 1.2 6.7 6.7 0.9 4.0
502727 Musks (Macro/Poly cyclic) Cyclopentadecanone O=C1CCCCCCCCCCCCCC1
224.4 2,889 TRUE 10.3 FALSE 76.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.1 5.1 63.2 N/A N/A 63.2 -1.6 14405.3 N/A 14405.3 0.5 316.5
86306 Aromatic Amines Benzenamine, N-nitroso-N-phenyl- O=NN(c1ccccc1)c1ccccc1
198.2 1,804 TRUE 10.3 FALSE 16.1 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 3.1 3.0 3.1 150.4 N/A N/A 150.4 -4.3 10.1 218.8 218.8 2.6 9.3
12068030 Hydrotropes and derivatives Benzenesulfonic acid, methyl-, sodium salt Cc1ccc(cc1)S(=O)(=O)O
172.2 923 FALSE 188.2 TRUE 61.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A -3.4 -3.4 1000091.5 N/A N/A 1000091.5 -6.9 1.0 N/A 1.0 3.2 2.4
60223952 Naphthalene sulfonic acids andNaphthalenedisulfonic
salts acid, dinonyl- O=S(=O)(c1ccc(c2c1cc(cc2CCCCCCCCC)S(=O)(=O)O)CCCCCCCCC)O
540.8 2,042 TRUE 10.2 FALSE 15.1 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 3.8 3.8 0.2 N/A N/A 0.2 N/A 70.8 N/A 70.8 N/A N/A
2687914 NMP and NEP 2-Pyrrolidinone, 1-ethyl- O=C(N(CC1)CC)C1 113.2 362 FALSE 10.1 FALSE 82.7 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A -0.1 -0.1 225779.3 N/A N/A 225779.3 N/A 3.2 N/A 3.2 N/A N/A
59507 INDIVIDUAL - Phenol, 4-chloro-3-methyl-
Phenol, 4-chloro-3-methyl- Oc1ccc(c(c1)C)Cl142.6 889 FALSE 10.0 FALSE 16.8 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE 3.1 2.8 3.1 4842.5 3830 N/A 3830.0 -4.0 2.6 13.1 13.1 N/A 3.9
7534943 Acrylates/methylacrylates 2-Propenoic acid, 2-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester,
CC(=C)C(=O)OC1CC2C(C1(C)CC2)(C)C
exo- 222.3 716 FALSE 9.9 FALSE 58.4 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 4.3 4.3 44.4 N/A N/A 44.4 -1.8 2822.4 N/A 2822.4 0.7 82.7
70788306 Terpenes & Terpenoids Cyclohexanepropanol, 2,2,6-trimethyl-α-propyl- CCCC(CCC1C(C)CCCC1(C)C)O
226.4 3,382 TRUE 9.4 FALSE 79.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.9 4.9 108.4 N/A N/A 108.4 -2.6 21885.9 N/A 21885.9 1.4 212.3
1740198 Resins & rosins 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1α,4aβ,10aα)]-
OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C
300.4 1,843 TRUE 9.4 FALSE 14.5 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE 4.8 3.6 4.8 2210.3 N/A N/A 2210.3 -5.1 40414.8 300.0 300.0 1.2 330.8
132274 INDIVIDUAL - [1,1’-Biphenyl]-2-ol,
[1,1’-Biphenyl]-2-ol,
sodium salt sodium salt Oc1ccccc1c1ccccc1
170.2 594 FALSE 9.4 FALSE 62.5 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 3.1 3.1 3.1 81.5 N/A 1000000 1000000.0 -4.4 1.1 N/A 1.1 1.1 46.7
93583 Benzoates Benzoic acid, methyl ester O=CC(c1ccccc1)C 134.2 271 FALSE 9.4 FALSE 82.2 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 2.0 2.0 2226.8 N/A 2100 2100.0 -3.5 5.6 N/A 5.6 1.6 24.5
3738009 Terpenes & Terpenoids Naphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl- CC1(C)CCCC2(C1CCC1(C2CCO1)C)C
236.4 1,683 TRUE 9.2 FALSE 49.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.1 5.1 19.2 N/A N/A 19.2 -1.7 2822.4 11200.0 11200.0 1.1 339.8
68877292 Terpenes & Terpenoids Cyclohexanol, (1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)- OC1CCC(CC1)C1CCC2CC1(C)C2(C)C
236.4 4,834 TRUE 9.2 FALSE 76.4 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.9 4.9 17.1 N/A N/A 17.1 -3.2 14145.8 N/A 14145.8 0.9 375.0
3407429 Terpenes & Terpenoids Cyclohexanol, 3-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)- OC1CCCC(C1)C1CC2CC1C(C2(C)C)C
236.4 3,091 TRUE 8.9 FALSE 75.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.4 4.4 159.8 N/A N/A 159.8 -3.2 13141.1 577.2 577.2 0.9 606.4
66068846 Terpenes & Terpenoids Cyclohexanol, 4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)- OC1CCC(CC1)C1CC2CC1C(C2(C)C)C
236.4 3,091 TRUE 8.9 FALSE 75.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.4 4.4 159.8 N/A N/A 159.8 -3.2 13141.1 N/A 13141.1 0.9 606.4
70146133 Alkyl aryl sulfonates/LABS andBenzenesulfonic
derivatives acid, oxybis[decyl-, disodium salt CCCCCCCCCCc1cc(c(cc1CCCCCCCCCC)Oc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O
610.9 1,976 TRUE 8.8 FALSE 15.5 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 5.6 5.6 0.0 N/A N/A 0.0 -12.7 40037.1 N/A 40037.1 41.3 675.6
103242 Aliphatic diesters Nonanedioic acid, bis(2-ethylhexyl) ester CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC
412.7 585 FALSE 8.7 FALSE 84.0 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 8.6 8.6 0.2 N/A N/A 0.2 -2.3 612.8 N/A 612.8 0.9 214.2
27178161 Aliphatic diesters Hexanedioic acid, diisodecyl ester CC(CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C)C
426.7 2,161 TRUE 8.7 FALSE 84.0 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 8.9 8.9 0.5 N/A 4.40E-05 0.0 -2.2 204.3 N/A 204.3 0.3 68.5
111966 Ethylene glycol ethers Ethane, 1,1’-oxybis[2-methoxy- COCCOCCOC 134.2 1,312 FALSE 8.6 FALSE 82.7 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE -0.4 -0.2 -0.4 329357.0 N/A N/A 329357.0 -4.7 1.0 N/A 1.0 0.8 4.5

107186 Alcohols 2-Propen-1-ol OCC=C 58.1 250 FALSE 8.6 FALSE 82.6 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 0.2 0.1 0.2 139322.2 N/A N/A 139322.2 -3.7 3.2 N/A 3.2 1.3 3.2
78933 Ketones 2-Butanone CCC(=O)C 72.1 379 FALSE 192.6 TRUE 81.2 10 - 100 1 - 10 TRUE FALSE FALSE 0.3 0.4 0.3 137394.6 N/A N/A 137394.6 -2.6 1.0 N/A 1.0 0.6 8.3

541913 Musks (Macro/Poly cyclic) Cyclopentadecanone, 3-methyl- CC1CCCCCCCCCCCCC(=O)C1


238.4 4,297 TRUE 8.6 FALSE 80.8 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.6 5.6 25.6 N/A N/A 25.6 -1.4 27340.6 N/A 1380.0 0.6 540.6
122689 Acrylates/methylacrylates 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester O=C(C=Cc1ccccc1)OCCCc1ccccc1
266.3 966 FALSE 8.3 FALSE 65.2 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.2 4.2 6.0 N/A N/A 6.0 -4.6 5305.5 N/A 5305.5 1.3 32.6
111900 Ethylene glycol ethers Ethanol, 2-(2-ethoxyethoxy)- OCCOCCOCC 134.2 577 FALSE 8.2 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE -0.5 -0.3 -0.5 994642.3 N/A N/A 994642.3 -6.0 1.0 N/A 1.0 1.0 1.9

124130 Aldehydes Octanal CCCCCCCC=O 128.2 114 FALSE 8.1 FALSE 75.2 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 3.2 3.2 250.0 N/A N/A 250.0 -1.7 31.7 N/A 31.7 1.2 48.8
3147759 Benzotriazoles & benzothiazoles
Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)- Oc1ccc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C
323.4 6,577 TRUE 8.0 FALSE 82.7 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 5.8 5.8 0.8 N/A N/A 0.8 -10.7 35325.2 N/A 35325.2 3.4 249.6

600146 Ketones 2,3-Pentanedione CCC(=O)C(=O)C 100.1 465 FALSE 192.6 TRUE 59.6 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A -0.3 -0.3 87197.2 N/A N/A 87197.2 -5.0 1.0 N/A 1.0 0.3 5.0
121915 Benzoates 1,3-Benzenedicarboxylic acid OC(=O)c1cccc(c1)C(=O)O
166.1 255 FALSE 196.4 TRUE 82.7 1 - 10 0.1 - 1 TRUE FALSE FALSE 1.7 -2.5 1.7 999885.5 N/A N/A 999885.5 -10.1 3.3 N/A 3.3 0.1 2.4
3319311 Trimellitates 1,2,4-Benzenetricarboxylic acid, tris(2-ethylhexyl) ester CCCCC(COC(=O)c1cc(ccc1C(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC)CC
546.8 536 FALSE 7.8 FALSE 84.0 10 - 100 1 - 10 TRUE FALSE FALSE N/A 10.9 10.9 0.0 N/A N/A 0.0 -4.6 7.3 23.0 23.0 2.4 317.9
80546 Terpenes & Terpenoids Benzenepropanal, 4-(1,1-dimethylethyl)-α-methyl- O=CC(Cc1ccc(cc1)C(C)(C)C)C
204.3 748 FALSE 7.8 FALSE 50.4 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 4.2 4.2 22.4 N/A N/A 22.4 -3.0 1151.0 N/A 1151.0 2.3 441.1
124196 Aldehydes Nonanal CCCCCCCCC=O142.2 116 FALSE 7.8 FALSE 73.5 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 3.6 3.6 142.2 N/A N/A 142.2 -1.5 95.8 N/A 95.8 1.2 65.0
108941 Musks (Macro/Poly cyclic) Cyclohexanone Oc1ccccc1 94.1 381 FALSE 7.7 FALSE 82.8 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 1.5 1.6 1.5 23672.4 N/A 25000 25000.0 -4.9 2.4 N/A 2.4 1.1 3.5
81141 Nitro musks Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]- O=N(=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)N(=O)=O)C
294.3 8,650 TRUE 198.6 TRUE 31.7 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 4.3 4.1 4.3 18.6 N/A N/A 18.6 -7.7 1027.6 N/A 1027.6 0.1 51.5
4191735 Parabens Benzoic acid, 4-hydroxy-, 1-methylethyl ester Oc1ccc(C(=O)OC(C)C)cc1
180.2 357 FALSE 7.6 FALSE 83.0 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 2.8 2.8 664.9 N/A N/A 664.9 -6.6 38.4 N/A 38.4 0.4 3.0
2210799 Epoxides & glycidyl ethers Oxirane, [(2-methylphenoxy)methyl]- Cc1ccccc1OCC1CO1
164.2 659 FALSE 7.6 FALSE 32.1 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 1.9 1.9 1719.4 N/A N/A 1719.4 -4.5 8.3 N/A 8.3 3.3 24.4

57090 Quaternary ammonium compounds


1-Hexadecanaminium, N,N,N-trimethyl-, bromide CCCCCCCCCCCCCCCC[N+](C)(C)C
285.6 1,025 FALSE 7.5 FALSE 89.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 2.7 2.7 0.3 N/A 100000 100000.0 -9.1 78.1 N/A 78.1 N/A 381.7

88197 INDIVIDUAL - Benzenesulfonamide,


Benzenesulfonamide,
2-methyl- 2-methyl- Cc1ccccc1S(=O)(=O)N
171.2 882 FALSE 209.7 TRUE 13.9 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 0.8 0.9 0.8 3264.7 N/A N/A 3264.7 -4.7 1.2 2.6 2.6 0.5 9.7
27138314 Benzoates Propanol, oxybis-, dibenzoate CC(OC(COC(=O)c1ccccc1)C)COC(=O)c1ccccc1
342.4 553 FALSE 7.5 FALSE 65.7 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 4.4 4.4 11.9 N/A N/A 11.9 -6.2 385.8 N/A 385.8 0.7 2.4

139059 INDIVIDUAL - Sulfamic acid, cyclohexyl-,


Sulfamic acid,
monosodium
cyclohexyl-,
salt
monosodium salt OS(=O)(=O)NC1CCCCC1179.2 836 FALSE 7.4 FALSE 61.5 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A -3.5 -3.5 1000071.3 N/A N/A 1000071.3 -6.2 1.0 N/A 1.0 2.5 1.3
107460 Siloxanes Disiloxane, hexamethyl- C[Si](O[Si](C)(C)C)(C)C
162.4 341 FALSE 249.20 TRUE 91.0 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 5.2 4.0 5.2 2044.2 N/A N/A 2044.2 0.3 800.4 2410.0 2410.0 1.4 30.0
3234853 Esters Tetradecanoic acid, tetradecyl ester CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
424.8 907 FALSE 7.4 FALSE 84.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 13.0 13.0 0.0 N/A N/A 0.0 0.9 1.5 N/A 1.5 0.8 1927.1
13676910 Anthraquinones 9,10-Anthracenedione, 1,8-bis(phenylthio)- O=C1c2cccc(c2C(=O)c2c1cccc2Sc1ccccc1)Sc1ccccc1
424.5 13,645 TRUE 7.4 FALSE 84.0 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 6.3 6.3 0.0 N/A N/A 0.0 -11.4 11949.9 N/A 11949.9 2.7 175.0
2379795 Anthraquinones Anthra[2,3-d]oxazole-5,10-dione, 2-(1-amino-9,10-dihydro-9,10-dioxo-2-anthracenyl)-
Nc1c(ccc2c1C(=O)c1ccccc1C2=O)c1nc2c(o1)cc1c(c2)C(=O)c2c(C1=O)cccc2
470.4 23,142 TRUE 7.4 FALSE 82.6 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.7 5.7 0.0 N/A N/A 0.0 -21.6 38887.8 N/A 38887.8 5.0 8.1
108032 INDIVIDUAL - Propane, 1-nitro-Propane, 1-nitro- CCCN(=O)=O 89.1 373 FALSE 273.00 TRUE 80.6 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE 4.4 0.9 4.4 18144.5 N/A N/A 18144.5 -2.4 1.3 N/A 1.3 0.3 10.8
53894238 Trimellitates 1,2,4-Benzenetricarboxylic acid, triisononyl ester CC(CCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C)C
588.9 2,889 TRUE 7.4 FALSE 84.0 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 12.2 12.2 0.0 N/A N/A 0.0 -4.3 1.2 N/A 1.2 0.4 88.5
541059 Siloxanes Cyclotrisiloxane, hexamethyl- C[Si]1(C)O[Si](C)(C)O[Si](O1)(C)C
222.5 373 FALSE 273.0 TRUE 90.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 4.4 3.0 4.4 1.6 N/A N/A 1.6 0.4 1071.0 N/A 1071.0 1.4 26.0
106945 Alkyl or aryl halides Propane, 1-bromo- CCCBr 123.0 322 FALSE 279.4 TRUE 48.2 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 2.1 2.1 2.1 1258.6 N/A N/A 1258.6 -0.5 7.4 N/A 7.4 3.0 24.0
33204761 Siloxanes Cyclotetrasiloxane, 2,2,4,6,6,8-hexamethyl-4,8-diphenyl-, cis- C[Si]1(C)O[Si](C)(O[Si](O[Si](O1)(C)c1ccccc1)(C)C)c1ccccc1
420.8 3,012 TRUE 285.0 TRUE 85.0 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE 9.2 6.3 9.2 0.0 N/A N/A 0.0 -1.9 19796.3 N/A 19796.3 4.3 28.0
35958306 Hindered phenols Phenol, 2,2’-ethylidenebis[4,6-bis(1,1-dimethylethyl)- CC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
438.7 14,490 TRUE 7.3 FALSE 82.9 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 9.2 9.2 0.0 N/A N/A 0.0 -7.9 1647.7 N/A 1647.7 28.7 1084.0
25167322 Alkyl aryl sulfonates/LABS andBenzenesulfonic
derivatives acid, oxybis[dodecyl-, disodium salt CCCCCCCCCCCCc1cc(S(=O)(=O)O(Na))cc(c1)Oc2cc(S(=O)(=O)O(Na))cc(CCCCCCCCCCCC)c2
711.0 2,254 TRUE 7.2 FALSE 15.6 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 0.0 0.0 N/A N/A N/A N/A N/A 70.8 N/A 70.8 N/A N/A

118821 Hindered phenols Phenol, 4,4’-methylenebis[2,6-bis(1,1-dimethylethyl)- CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C


424.7 32,278 TRUE 7.2 FALSE 84.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 9.1 9.1 0.0 N/A N/A 0.0 -8.0 2190.9 12882.5 12882.5 25.3 1398.0

141435 Alkanolamines Ethanol, 2-amino- NCCO 61.1 203 FALSE 7.2 FALSE 82.7 10 - 100 1 - 10 TRUE FALSE FALSE -1.3 -3.7 -1.3 1000048.8 N/A N/A 1000048.8 -7.8 1.0 N/A 1.0 0.6 1.2
81152 Nitro musks Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro- O=N(=O)c1c(C)c(N(=O)=O)c(c(c1C(C)(C)C)N(=O)=O)C
297.3 19,751 TRUE 308.9 TRUE 35.7 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 4.1 4.1 13.0 N/A N/A 13.0 -7.4 1410.7 9942.4 9942.4 0.0 50.4
25322172 Naphthalene sulfonic acids and
Naphthalenesulfonic
salts acid, dinonyl- O=S(=O)(c1cc2c(c(c1)CCCCCCCCC)c(ccc2)CCCCCCCCC)O
460.7 1,190 FALSE 7.1 FALSE 62.1 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 6.9 6.9 N/A N/A N/A N/A N/A 70.8 N/A 70.8 N/A N/A
57855773 Naphthalene sulfonic acids and
Naphthalenesulfonic
salts acid, dinonyl-, calcium salt CCCCCCCCCc1cc2ccccc2c(c1CCCCCCCCC)S(=O)(=O)O
460.7 1,190 FALSE 7.1 FALSE 62.1 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 6.9 6.9 0.0 N/A N/A 0.0 -5.9 28.1 N/A 28.1 14.4 1128.3
112276 Ethylene glycol ethers Ethanol, 2,2’-[1,2-ethanediylbis(oxy)]bis- OCCOCCOCCO 150.2 366 FALSE 7.1 FALSE 82.7 10 - 100 1 - 10 TRUE FALSE FALSE -1.8 -1.2 -1.8 999981.0 N/A N/A 999981.0 -8.9 1.0 1700.0 1700.0 0.6 0.8

74862 Petroleum Substances Ethyne C#C 26.0 131 FALSE 314.9 TRUE 39.9 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 0.4 0.4 0.4 41266.3 1200 N/A 1200.0 -0.1 1.1 N/A 1.1 0.6 5.0

271896 INDIVIDUAL - Benzofuran Benzofuran c1ccc2c(c1)occ2 118.1 379 FALSE 6.9 FALSE 57.5 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 2.7 2.7 2.7 83.6 N/A N/A 83.6 -1.7 24.8 N/A 24.8 1.1 26.3

112389 Fatty acids and salts 10-Undecenoic acid C=CCCCCCCCCC(=O)O


184.3 281 FALSE 6.9 FALSE 82.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE 3.9 1.6 3.9 36038.5 N/A N/A 36038.5 -3.7 368.5 N/A 368.5 0.4 47.2

112345 Ethylene glycol ethers Ethanol, 2-(2-butoxyethoxy)- CCCCOCCOCCO162.2 376 FALSE 6.8 FALSE 82.7 1 - 10 0.1 - 1 TRUE FALSE FALSE 0.6 0.6 0.6 389154.8 N/A N/A 389154.8 -6.5 1.1 N/A 1.1 1.0 3.7
4035896 Isocyanates Imidodicarbonic diamide, N,N’,2-tris(6-isocyanatohexyl)- O=C=NCCCCCCN(C(=O)NCCCCCCN=C=O)C(=O)NCCCCCCN=C=O
478.6 13,055 TRUE 6.8 FALSE 83.9 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.8 4.8 2.6 N/A N/A 2.6 -13.9 18442.5 N/A 18442.5 1.5 0.9

552307 Carboxylic acid anhydrides 5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo- O=C1OC(=O)c2c1cc(cc2)C(=O)O


192.1 546 FALSE 321.8 TRUE 82.8 1 - 10 1 - 10 TRUE FALSE FALSE N/A -1.6 -1.6 999963.2 N/A N/A 999963.2 -8.3 5.5 N/A 5.5 0.5 4.0

16294750 Pigments and Dyes 14H-Anthra[2,1,9-mna]thioxanthen-14-one O=c1c2ccccc2c2c3c1ccc1c3c(cc2)sc2c1cccc2


336.4 30,890 TRUE 6.8 FALSE 82.7 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 6.9 6.9 0.0 N/A N/A 0.0 -7.9 33027.1 N/A 33027.1 12.6 45.0
34590948 Ethers Propanol, 1(or 2)-(2-methoxymethylethoxy)- COC(COCC(O)C)C148.2 820 FALSE 6.7 FALSE 61.4 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 0.0 0.0 833390.6 N/A N/A 833390.6 -7.3 1.0 N/A 1.0 0.9 2.4
85449 Carboxylic acid anhydrides 1,3-Isobenzofurandione O=C1OC(=O)c2c1cccc2
148.1 751 FALSE 342.7 TRUE 61.5 10 - 100 1 - 10 TRUE FALSE FALSE 1.6 1.4 1.6 1350.8 N/A N/A 1350.8 -6.2 3.0 N/A 3.0 0.7 13.8

5521313 Pigments and Dyes Anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-dimethyl-


O=c1c2ccc3c4c2c(c(=O)n1C)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)C
418.4 19,149 TRUE 6.7 FALSE 24.0 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 3.0 3.0 0.0 N/A N/A 0.0 -18.4 764.8 N/A 764.8 16.5 77.7
106923 Epoxides & glycidyl ethers Oxirane, [(2-propenyloxy)methyl]- C=CCOCC1CO1114.2 N/A N/A 6.5 FALSE 0.0 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE N/A 0.5 0.5 26757.6 N/A N/A 26757.6 -4.0 1.0 N/A 1.0 4.2 4.2

Unclassified
60 │ ENV/JM/MONO(2018)27

HAZARD
FOODWEB HAZARD ASSESSMENT FACTOR
AQUATIC TOXICITY ENDOCRINE EFFECTS MODE OF ACTION (MoA) CRITICAL BODY RESIDUE (fish) BIOACTIVITY CHEMCIAL REACTIVITY
(HAF)

USFD
MoA Critical Fish in vivo
Empiri USFD A Unspecifi Carcinogenic in vitro
OASIS USFDA by Body Toxicity Ratio TOX21 Protein DNA DNA alerts for mutagenic Chromosom Water
cal Selected Fish A EDC EDC MoA by USEPA ed Toxicity Ratio Toxicity TOXCAST Protein DNA Is DNA ity (genotox mutagenic RAIDAR RAIDAR Water
Model Fish LC50 Estrogen Androg EDC MoA by USEP Residue >10 and 2014 binding by Is protein binding by AMES, MN and ity al aberration HAF is
CAS Fish LC50 Databa Datab Verharr MOATox by MoA by ASTER Reactivity (CBRnarcosis / Ratio >10 2014 binding by binding by Binder and ity (Ames HAF HAF HAF is
(mg/L) Binding en Database OASIS A Associated Reactive MoA (1=bioactiv OASIS Binder ? OASIS CA by OASIS (Micronucl by OASIS Moderate
LC50 (mg/L) se ase Class Grouping by OASIS CBRfishLC50) ? (bioactivity) OECD OECD ? nongenotox) test) alerts (Water) (Soil) High ?
Binding Assay MOAT with LC50 ? e) v1.3 v.1.3 v.1.3 eus) alerts v1.1 ?
(mg/L) Value Endpo MoA ? alerts by ISS by ISS
ox (mmol/kg) by ISS
int

577117 61.1 0.1 61.1 Non binder, non cyclic


N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Diester toxicity TRUE 0.2 15.1 TRUE TRUE Active 1 No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Nitrenium
Aromatic
Ion formation|SN1
mono-and
No alert
dialkylamine
>>found
Nitrenium
Aromatic
(Genotox)|Structural
Ion formation
mono-and
Aromatic
>> Tertiary
dialkylamine
mono-
alert
No alert
for
and
aromatic
genotoxic
found
dialkylamine
3.38E-05
amine
carcinogenicity
2.87E-04 FALSE TRUE
36653824 0.4 0.0 0.4 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 2.0 1.5 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert found
No alert found 0.000108 4.70E-06 FALSE TRUE
No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 5.41E-07 2.97E-06 FALSE FALSE
92706 68.0 9.4 68.0 Moderate binder,N/A
OH grooupN/A N/A N/A Class 2 (less
Reactive
inert compounds)
unspecified
N/A N/A Nonpolar narcosis TRUE 2.4 1.2 FALSE FALSE N/A 1
502727 N/A 0.2 0.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 10.0 0.3 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert found No alert found 0.00012 8.47E-07 FALSE TRUE
86306 5.8 14.7 5.8 Non binder, without
N/AOH or-10000
NH2 group
LogRP ER Gene (Reporter
Class 3 (unspecific
GeneReactive
Assay)reactivity)
unspecified
N/A N/A Nitroso based reactivity TRUE 6.4 0.5 FALSE FALSE Active 1 SN2|SN2 >> NoNucleophilic
alert found substitution
FALSE SN1|SN1
at a Nitrogen
>>
SN1|SN1
Nucleophilic
atom|SN2 >>TRUE
>>
Nitrosation-SN1|SN1
attack
Nucleophilic
Alkyl
afterand
carbenium
substitution
aryl N-nitroso
No
>>ion
alert
Nitrosation-SN1
at
formation|SN1
found
groups
a Nitrogen
(Genotox)|Structural
Alkyl
atom
>>>>
and
N-Nitroso-SN1
Nucleophilic
>>
aryl
Alkyl
N-Nitroso
N-nitroso
andalert
attack
aryl
compounds
No
groups
for
N-nitroso
alert
after
genotoxic
found
carbenium
|SN2
groups|H-acceptor-path3-H-acceptor
2.11E-06
carcinogenicity
>> Nucleophilic
ion formation
1.64E-06substitution
>> N-Nitroso
FALSEat sp3Compounds|SN1
FALSE
carbon atom|SN2>> Nucleophilic
>> Nucleophilic
attack
substitution
after nitrenium
at sp3and/or
carboncarbenium
atom >> N-Nitroso
ion formation|SN1
compounds>> Nucleop
|SN2 >
12068030 N/A 393000.0 393000.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 2284.9 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### Benzenesulfonic Noethers,
alert found
methylation
No alert
(Nongenotox)|Structural
found
H-acceptor-path3-H-acceptor
No alert
alert
found
for nongenotoxic
5.42E-08 2.78E-07
carcinogenicity
FALSE FALSE
60223952 N/A 0.0 0.0 Non binder, MW>500
Not Active N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.0 996.4 TRUE TRUE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### Benzenesulfonic Noethers,
alert found
methylation
No alert
(Nongenotox)|Structural
found
H-acceptor-path3-H-acceptor
No alert
alert
found
for nongenotoxic
0.001831 1.40E-01
carcinogenicity
TRUE FALSE
2687914 N/A 2623.7 2623.7 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 73.3 0.0 FALSE FALSE N/A N/A No alert found
Acylation|Acylation
FALSE>> Direct
No Acylation
alert found
NoInvolving
alert found
a #####
LeavingNogroup|Acylation
alert found No>> alert
Direct
found
Acylation
No alert
Involving
found
H-acceptor-path3-H-acceptor
a LeavingNo group
alert>> found
Acetates
5.14E-09 1.93E-07 FALSE FALSE
59507 0.0 2.9 0.0 Weak binder, OHN/Agroup -3.22 LogRP ER Gene (Reporter
Class 2 (less
GenePhenols
inert
Assay)
compounds)
andNarcosis
Anilines N/A Polar narcosis FALSE 0.0 3254.4 TRUE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found ##### Halogenated benzeneNo alert(Nongenotox)|Structural
found No alert found No alert for
found
nongenotoxic
AN2|AN2 >> Michael-type
carcinogenicity
7.59E-07 5.62E-07
addition to FALSE
quinoid structures|AN2
FALSE >> Michael-type addition to quinoid structures >> Phenols
7534943 1.8 0.6 1.8 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Ester narcosis TRUE 22.7 0.1 FALSE FALSE N/A 1 Michael Addition|Michael
Acylation|Acylation
Addition
TRUE>> Direct
>> No
Michael
Acylation
alert found
addition
Michael
Involving
onaddition|Michael
conjugated
a #####
LeavingNo
systems
group|Acylation
alert
addition
found
with electron
>>
No>>
Polarised
alert
Direct
withdrawing
found
Acylation
Alkenes-Michael
No group|Michael
alert
Involving
found
H-acceptor-path3-H-acceptor
addition|Michael
a Leaving
Addition
AN2|AN2
group
>> Michael
addition
>>>> Acetates|Michael
Michael
1.02E-05
addition
>> Polarised
addition
on5.59E-07
conjugated
addition|Michael
Alkenes-Michael
to alpha,
FALSE
systems
beta-unsaturated
addition
addition
with
TRUEelectron
>>
>>acids
Polarised
Alpha,
withdrawing
andbeta-
esters|AN2
Alkenes|Michael
unsaturated
group>>>>Michael
alpha,beta-Carbonyl
esters
addition
addition
>> Polarised
to alpha,
compounds
Alkenes
beta-unsaturated
>>
with
Polarised
polarized
acids
alkene
double
and -esters
esters
bonds>> alp
70788306 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 9.0 0.3 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alertaddition
found >>NoP450
alert found
Mediated NoActivation
alert foundH-acceptor-path3-H-acceptor
to Quinones Noand
alertQuinone-type
found 0.000243Chemicals|Michael
7.40E-06 FALSE addition >>
TRUEP450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones
1740198 0.7 1.2 0.7 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.7 4.3 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 0.000349 4.33E-04 FALSE TRUE
132274 N/A 1.1 1.1 Moderate binder,N/A
OH grooupN/A N/A N/A Class 2 (less
Phenols
inert compounds)
and N/A
Anilines N/A Polar narcosis FALSE 0.0 394.9 TRUE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### o-phenylphenolNo (Nongenotox)|Structural
alert found No alertalert found
Noforalert
nongenotoxic
found
AN2|AN2 carcinogenicity
>> Michael-type
1.08E-06 6.69E-07
addition to FALSE
quinoid structures|AN2
FALSE >> Michael-type addition to quinoid structures >> Phenols
93583 N/A 119.9 119.9 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Aldehydesreactivity)
N/A N/A Ester narcosis FALSE 5.0 0.6 FALSE FALSE N/A 1 Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Schiff
Michael
base
>> Direct
addition|Michael
formation
#####
Acting
with
Simple
Schiff
carbonyl
addition
aldehyde
Basecompounds|Schiff
Formers|Schiff
>>
No(Genotox)|Structural
P450
alert found
Mediated
Base
Simple
base
Activation
Formers
formation
alert
aldehyde
for
Simple
to
>> genotoxic
Quinones
>>
Direct
Schiff
aldehyde
Acting
No
carcinogenicity
and
base
alertQuinone-type
Schiff
formation
foundBase6.5E-07
with
Formers
Chemicals|Michael
carbonyl
2.97E-06
>> Mono-carbonyls
compounds
FALSE
addition
>> Aldehydes
FALSE
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes|Schiff base former
3738009 N/A 0.8 0.8 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 39.4 0.1 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### Hydrazine (Genotox)|Structural
No alert found alertHydrazine
for genotoxic
H-acceptor-path3-H-acceptor|Hydrazine
carcinogenicity
No alert found 0.0001 3.65E-06 FALSE TRUE
68877292 N/A 0.2 0.2 Strong binder, OHN/A
group N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 9.9 0.3 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert found No alert found 0.000637 1.39E-05 FALSE TRUE
3407429 N/A 0.2 0.2 Strong binder, OHN/A
group N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 0.4 6.9 FALSE FALSE N/A 1 No alert found
No alert found FALSE Radical|Radical
No alert
>> Radical
found#####mechanism
No alert found
by ROS Noformation
alert found(indirect)
No alert
or direct
found
H-acceptor-path3-H-acceptor
radical attack
No alert
on DNA|Radical
found 0.000687 >> Radical
1.43E-05mechanism
FALSE by ROS TRUE formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds
66068846 N/A 0.2 0.2 Strong binder, OHN/A
group N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 9.9 0.3 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert found No alert found 0.000687 1.43E-05 FALSE TRUE
70146133 N/A 0.0 0.0 Non binder, MW>500
Not Active N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.2 15.3 TRUE TRUE N/A N/A No alert found
No alert found FALSE No alert found
No alert found ##### Benzenesulfonic Noethers,
alert found
methylation
No alert
(Nongenotox)|Structural
found
1-phenoxy-benzene|H-acceptor-path3-H-acceptor
No alert
alert
found
for nongenotoxic
0.002703 1.24E+00
carcinogenicity
TRUE FALSE
103242 0.1 0.0 0.1 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotEsters
possible to N/A
classify according
N/A to these rules) Diester toxicity FALSE 0.1 27.9 TRUE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found ##### Structural alert Nofor nongenotoxic
alert found No carcinogenicity|Substituted
alert foundH-acceptor-path3-H-acceptor
No alert
n-alkylcarboxylic
found 1.71E-05 acids4.36E-08
(Nongenotox)
FALSE TRUE
27178161 N/A 0.0 0.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotEsters
possible to N/A
classify according
N/A to these rules) Diester toxicity FALSE 0.0 323047.2 TRUE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found ##### Phtalate (or buthyl)
No alert
diesters
foundand Nomonoesters
alert foundH-acceptor-path3-H-acceptor
(Nongenotox)|Structural
No alert foundalert
2.93E-05
for nongenotoxic
1.17E-07 carcinogenicity
FALSE TRUE
111966 N/A 23159.5 23159.5 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 172.8 0.0 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 1.55E-08 2.78E-07 FALSE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 7.02E-09 2.86E-07 FALSE FALSE
107186 0.3 2.1 0.3 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Alpha-, Beta-unsaturated
reactivity)
Reactivity N/A
alcochols Alkylation / arylation based reactivity FALSE 0.0 172.7 TRUE FALSE N/A N/A
78933 400.0 2718.0 400.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 5.8 0.5 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 8.13E-09 2.40E-07 FALSE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.00041 1.39E-06 FALSE TRUE
541913 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 8.0 0.4 FALSE FALSE N/A N/A
122689 N/A 0.4 0.4 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Acrylate toxicity FALSE 8.0 0.4 FALSE FALSE N/A 1 Michael Addition|Michael
Michael addition|Michael
Addition
TRUE >>addition
No
Michael
alert>>
found
addition
Polarised
Michael
onaddition|Michael
conjugated
Alkenes|Michael
##### Nosystems
alert
addition
addition
found
with electron
>>
No>>P450
alert
Polarised
withdrawing
found
Mediated
Alkenes
NoActivation
group|Michael
alert
>>found
Polarised
H-acceptor-path3-H-acceptor
to Quinones
Addition
alkene
Noand
alert
>>
- esters
Quinone-type
Michael
found 1.23E-05
addition
Chemicals|Michael
on2.59E-07
conjugatedFALSE
systems
additionwith
>>
TRUE
P450
electron
Mediated
withdrawing
Activation
groupto>>
Quinones
alpha,beta-Carbonyl
and Quinone-type
compounds
Chemicals
with polarized
>> Arenesdouble bonds
111900 6010.0 35577.3 6010.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible toNarcosis
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 44.8 0.1 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 9.1E-09 1.72E-07 FALSE FALSE
Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Schiff
Schiff
base
>>
base
Direct
formation
formers|Schiff
#####
Acting
with
Simple
Schiff
carbonyl
base
aldehyde
Base
formers
compounds|Schiff
Formers|Schiff
No(Genotox)|Structural
alert
>>found
DirectBase
Acting
Simple
baseFormers
Schiff
formation
alert
aldehyde
for
Simple
Base
>>genotoxic
>>
Direct
Formers|Schiff
Schiff
aldehyde
Acting
Nocarcinogenicity
base
alert
Schiff
formation
found
base
Base
1.46E-07
formers
with
Formers
carbonyl
>>1.84E-07
Direct
>> Mono-carbonyls
compounds
Acting
FALSE
Schiff
>> Aldehydes
Base
FALSE
Formers >> Mono aldehydes
124130 7.9 21.0 7.9 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Aldehydesreactivity)
N/A N/A Carbonyl reactivity (aldehyde eq. # 3) FALSE 2.0 1.5 FALSE FALSE Active N/A
3147759 100.0 0.0 100.0 Strong binder, 0.001<RBA<0.1
OH group N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Uncoupler of oxidative phosphorylation TRUE 10921.7 0.0 FALSE FALSE Active 1 No alert found
No alert found FALSE Radical|Radical
No alert
>> Generation
found
##### Noof reactive
alert found
oxygen
No alert
species|Radical
found No alert
>> Generation
found
No alertoffound
reactive
No alertoxygen
found 0.004143
species >> 4.23E-05
Thiols TRUE FALSE
Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Direct
No alert
acting
>> Direct
found
Schiff
#####
Acting
base
Halogenated
Schiff
formers|Schiff
Basebenzene
Formers|Schiff
No base
alert(Nongenotox)|Structural
found
formation
Base
No>>alert
Formers
Direct
found
acting
1-phenoxy-benzene|H-acceptor-path3-H-acceptor
>>alert
Direct
Schiff
for Acting
nongenotoxic
No
base
alert
Schiff
formers
foundBase
carcinogenicity
8.61E-09
>> 1,2-Dicarbonyls
Formers2.79E-07
>> 1-2-Dicarbonyls
andFALSE
1,3-Dicarbonyls
FALSE
600146 N/A 36566.2 36566.2 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 365.7 0.0 FALSE FALSE N/A N/A
121915 907.0 2842.8 907.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 17.9 0.2 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert found
No alert found##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 2.6E-08 1.77E-07 FALSE FALSE
3319311 100.0 0.0 100.0 Non binder, MW>500
N/A N/A N/A N/A Class 5 (NotEsters
possible to N/A
classify according
N/A to these rules) Diester toxicity FALSE 4.2 0.7 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
SN1|SN1 >>##### IminiumNoIon
alert
Formation|SN1
found No alert
>>found
IminiumNoIonalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
1.05E-05 2.39E-08 FALSE TRUE
80546 2.0 1.3 2.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Aldehydesreactivity)
N/A N/A Nonpolar narcosis FALSE 11.5 0.3 FALSE FALSE Active 1 Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Schiff
Michael
base
>> Direct
addition|Michael
formation
#####
Acting
with
Simple
Schiff
carbonyl
addition
aldehyde
Basecompounds|Schiff
Formers|Schiff
>>
No(Genotox)|Structural
P450
alert found
Mediated
Base
Simple
base
Activation
Formers
formation
alert
aldehyde
for
Simple
to
>> genotoxic
Quinones
>>
Direct
Schiff
aldehyde
Acting
No
carcinogenicity
and
base
alert
Quinone-type
Schiff
formation
foundBase
5.89E-05
with
Formers
Chemicals|Michael
carbonyl
1.15E-06
>> Mono-carbonyls
compounds
FALSE
addition
>> Aldehydes
>>
TRUE
P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes|Schiff base former
124196 N/A 8.4 8.4 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Aldehydesreactivity)
N/A N/A Carbonyl reactivity (aldehyde eq. # 3) FALSE 5.7 0.5 FALSE FALSE Active N/A Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Schiff
Schiff
base
>>
base
Direct
formation
formers|Schiff
#####
Acting
with
Simple
Schiff
carbonyl
base
aldehyde
Baseformers
compounds|Schiff
Formers|Schiff
No(Genotox)|Structural
alert
>>found
DirectBase
Acting
Simple
baseFormers
Schiff
formation
alert
aldehyde
for
Simple
Base
>> genotoxic
>>
Direct
Formers|Schiff
Schiff
aldehyde
Acting
No
carcinogenicity
base
alert
Schiff
formation
found
base
Base
2.29E-06
formers
with
Formers
carbonyl
>>1.62E-06
Direct
>> Mono-carbonyls
compounds
Acting
FALSE
Schiff
>> Aldehydes
Base
FALSE Formers >> Mono aldehydes
108941 N/A 18.9 18.9 Weak binder, OHN/Agroup -10000 LogRP ER Gene (Reporter
Class 2 (less
GenePhenols
inert
Assay)
compounds)
and N/A
Anilines N/A Nonpolar narcosis FALSE 0.5 6.2 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert found
No alert found##### No alert found No alert found No alert found No alert found No alert found 7.53E-07 2.16E-06 FALSE FALSE
81141 N/A 1.0 1.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Reactive dinitroaromatic group TRUE 3.4 0.9 FALSE FALSE N/A 1 No alert found
No alert found FALSE Radical|Radical
No alert
>> Radical
found##### mechanism
No alert found
by ROSNoformation|Radical
alert found No alert
>> Radical
found
No alert
mechanism
found
No alert
by ROSfoundformation
0.000924 >> Polynitroarenes|SN1|SN1
2.77E-05 FALSE TRUE
>> Nucleophilic attack after reduction and nitrenium ion formation|SN1 >> Nucleophilic attack after
4191735 N/A 2.4 2.4 Moderate binder,N/A
OH grooup
N/A N/A N/A Class 2 (less
Phenols
inert compounds)
and N/A
Anilines N/A Ester narcosis FALSE 0.5 5.8 FALSE FALSE N/A N/A No alert found
No alert found FALSE AN2|AN2 >> SN1|SN1
Michael-type
>>TRUE
Nitrenium
addition,
Primary
Ion
quinoid
formation|SN1
aromatic
structures|AN2
No amine,hydroxyl
alert>>
found
Nitrenium
>> Anthrones|Primary
Michael-type
amine
Ion formation
andH-acceptor-path3-H-acceptor|Primary
itsaddition,
derived
>>aromatic
Primary
No
quinoid
esters
alert
amine,hydroxyl
aromatic
(Genotox)|Quinones
structures
found 1.11E-07
amine
>>amine
Quinones|Non-covalent
1.61E-07
aromatic
and
(Genotox)|Structural
its derived
amine,
FALSE esters|Quinones
hydroxyl
interaction|Non-covalent
FALSE
alertamine
for genotoxic
and its derived
carcinogenicity
interaction
esters|Quinones
>> DNA intercalation|Non-covalent interaction >> DNA intercalation >>
2210799 2.8 96.7 2.8 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A AChE inhibition via carbamate moiety
Alkylation / arylation based reactivity TRUE 0.1 21.1 TRUE TRUE N/A 1 SN2|SN2 >> SN2|SN2
Ring opening
>> Epoxides
TRUE
SN2 reaction|SN2
andNo
Related
alert >>
found
Chemicals|SN2
Ring
SN1|SN1
opening
>>#####
Iminium
SN2
>> Epoxides
reaction
NoIon
alert
Formation|SN1
>>
and
found
Epoxides,
Related
No alert
>>
Chemicals
Aziridines
found
IminiumNoand
>>
Ionalert
Epoxides
Formation
Sulfuranes
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
1.79E-07 5.32E-07 FALSE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.000262 1.82E-06 FALSE TRUE
57090 N/A 0.4 0.4 Non binder, non
Not
cyclic
Active
structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Quaternary ammonium compounds TRUE 0.1 26.4 TRUE TRUE Active 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 2.87E-08 1.33E-07 FALSE FALSE
88197 100.0 1319.0 100.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 1.5 2.0 FALSE FALSE N/A N/A
27138314 N/A 5.8 5.8 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Diester toxicity FALSE 6.6 0.5 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.000495 1.24E-04 FALSE TRUE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 4.08E-08 2.79E-07 FALSE FALSE
139059 N/A 316000.0 316000.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 1765.1 0.0 FALSE FALSE N/A N/A
107460 0.5 0.2 0.5 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) TRUE 6.8 0.0 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert foundNo alert found 7.80E-06 4.60E-09 FALSE FALSE
3234853 N/A 0.0 0.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotEsters
possible to N/A
classify according
N/A to these rules) Ester narcosis FALSE 0.0 8931706465.9 TRUE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert foundNo alert found 4.79E-05 1.83E-07 FALSE TRUE
13676910 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Alkylation / arylation based reactivity TRUE 0.1 53.3 TRUE TRUE N/A N/A No alert found
No alert found FALSE AN2|AN2 >> NoMichael-type
alert found
#####
addition,
Quinones
quinoid
(Genotox)|Structural
structures|AN2
No alert found>>alert
Anthrones|Quinones
Michael-type
for genotoxic
H-acceptor-path3-H-acceptor|Quinones
addition,
carcinogenicity
No
quinoid
alert structures
found 0.000231
>> Quinones|Non-covalent
7.24E-07 FALSE interaction|Non-covalent
TRUE interaction >> DNA intercalation|Non-covalent interaction >> DNA intercalation >>
2379795 N/A 0.0 0.0 Non binder, impaired
N/A OH orN/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Alkylation / arylation based reactivity TRUE 3.8 0.8 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### alpha,beta-unsaturated
addition >>
NoPolarised
alert found
carbonyls
Alkenes-Michael
alpha,beta-unsaturated
(Genotox)|Structural
alpha,beta-unsaturated
addition|Michael
alert
AN2|AN2
carbonyls
for addition
genotoxic
>>carbonyls
Michael
0.00386
>>carcinogenicity
Polarised
addition
1.22E-04
Alkenes-Michael
to activated
TRUEdouble
addition
FALSE
bonds|AN2
>> Alpha,
>> Michael
beta- unsaturated
addition toketones
activated double bonds >> alpha, beta - Unsaturated Carbonyls an
108032 205.0 810.8 205.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 3.1 1.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert foundNo alert found 2.17E-08 1.13E-07 FALSE FALSE
53894238 N/A 0.0 0.0 Non binder, MW>500
N/A N/A N/A N/A Class 5 (NotEsters
possible to N/A
classify according
N/A to these rules) Diester toxicity FALSE 0.0 ########### TRUE FALSE Active N/A No alert found
No alert found FALSE No alert found
No alert found
##### Phtalate (or buthyl)
No alert
diesters
foundand No
monoesters
alert foundH-acceptor-path3-H-acceptor
(Nongenotox)|Structural
No alert foundalert
2.87E-05
for nongenotoxic
1.07E-07 carcinogenicity
FALSE TRUE
541059 1.6 0.1 100.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) TRUE 481.4 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert foundNo alert found 4.30E-06 2.50E-07 FALSE FALSE
106945 24.3 91.8 24.3 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 1.5 1.7363E+00 FALSE FALSE N/A 1 SN2|SN2 >> SN2|SN2
Nucleophilic
>> SN2
substitution
TRUE
reactionSN2|SN2
at
atsp3
sp3carbon
carbon
>>
SN2|SN2
Alkylation
atom|SN2
atom|SN2
>>by
TRUE
SN2
>>
>>
epoxide
Nucleophilic
SN2
atAliphatic
anreaction
metabolically
sp3 Carbon
halogens
substitution
at sp3
SN2|SN2
atom|SN2
formed
carbon
(Genotox)|Structural
at sp3
>>
after
atom
>>
Alkylation
carbon
E2
SN2
>>
Aliphatic
reaction|SN2
Alkyl
atatom
an
byalert
halides
sp3
epoxide
halogens
>>Aliphatic
for
Alkyl
Carbon
>>
genotoxic
metabolically
halides
Alkylation
halogen
atom
No carcinogenicity
alert
>>byAliphatic
found
formed
epoxide
5.48E-08
after
halides
metabolically
E2 reaction|SN2
2.14E-08
formedFALSE
>>
after
Alkylation
E2 reaction
FALSE
by epoxide
>> Monohaloalkanes|SN2
metabolically formed >>after
Alkylation,
E2 reaction
nucleophilic
>> Monohaloalkanes|SN2
substitution at sp3-carbon
>> Alkylation,
atom|SN2 nucleop
>> A
33204761 N/A 0.0 100.0 Non binder, without
N/AOH or NH20group
LogRBATIMES Training
Classset
5 ER
(NotReactive
Binding
possible
Model
unspecified
to N/A
classify according
N/A to these rules) TRUE 5.5 0.1 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert foundNo alert found 1.10E-06 6.70E-08 FALSE FALSE
35958306 N/A 0.0 0.0 Non binder, impaired
Not Active
OH or
N/A
NH2 group
N/A N/A Class 5 (NotPhenols
possible
and
to N/A
Anilines
classify according
N/A to these rules) Polar narcosis FALSE 0.0 600.6 TRUE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert foundNo alert found 0.074781 2.47E-03 TRUE FALSE
25167322 N/A 0.0 0.0 Non binder, MW>500
Not Active N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.0 2842398.7 TRUE TRUE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found 1-phenoxy-benzene|H-acceptor-path3-H-acceptor
No alert found 0.001745 1.65E+00 TRUE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.093649 3.04E-03 TRUE FALSE
118821 820.0 0.0 820.0 Non binder, impaired
N/A OH-10000
or NH2LogRBA
group ER BindingClass
(Receptor
5 (Not
Binding
Phenols
possible
Assay)
and
to N/A
Anilines
classify according
N/A to these rules) Polar narcosis FALSE 24875.0 0.0 FALSE FALSE Active 1
No alert found
No alert found FALSE No alert found
Schiff base formers|Schiff
##### No alert base
found
formers
No alert
>>found
Chemicals
No Activated
alert found
H-acceptor-path3-H-acceptor
by P450 toNo
Glyoxal
alert found
|Schiff6.13E-09
base formers
6.08E-08
>> Chemicals
FALSEActivated
FALSEby P450 to Glyoxal >> Ethanolamines (including morpholine)
141435 100.0 88033.2 100.0 Non binder, non cyclic
N/A structure
-10000 LogRP ER Gene (Reporter
Class 5 (Not
Gene
Narcotic
possible
Assay)Amine
to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 1.6 1.8 FALSE FALSE Active N/A
81152 3.7 0.9 3.7 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Reactive dinitroaromatic group TRUE 125.1 0.0 FALSE FALSE N/A 1 No alert found
No alert found FALSE Radical|Radical
No alert
>> Radical
found
#####
mechanism
No alert found
by ROS
Noformation|Radical
alert found No alert
>> Radical
found
No alert
mechanism
found
No alert
by ROS
found
formation
0.000316>> Polynitroarenes|SN1|SN1
1.28E-05 FALSE TRUE
>> Nucleophilic attack after reduction and nitrenium ion formation|SN1 >> Nucleophilic attack after
25322172 N/A 0.0 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.0 6507.7 TRUE TRUE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.001178 7.16E-01 TRUE FALSE
57855773 N/A 0.0 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.0 16422.3 TRUE TRUE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.003294 1.57E+00 TRUE FALSE
112276 82.0 353000.0 82.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible toNarcosis
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 928.2 0.0 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 4.11E-09 1.43E-07 FALSE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 5.45E-09 7.25E-09 FALSE FALSE
74862 N/A 598.7 598.7 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 24.6 0.1 FALSE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
No alert found
##### Hydrazine (Genotox)|Structural
No alert found alert
Hydrazine
for genotoxic
H-acceptor-path3-H-acceptor|Hydrazine
carcinogenicity
No alert found 1.78E-07 4.00E-07 FALSE FALSE
271896 13.9 40.2 13.9 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
Reactivity
narcotics
toxicity)N/A Nonpolar narcosis FALSE 2.9 1.0 FALSE FALSE Active N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 2.07E-06 1.04E-05 FALSE FALSE
112389 32.3 14.4 32.3 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 64.6 0.0 FALSE FALSE Active 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 8.77E-09 6.83E-08 FALSE FALSE
112345 1150.0 5676.3 1150.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 8.0 0.4 FALSE FALSE Active 1
4035896 N/A 0.0 0.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Isocyanate based reactivity TRUE 0.2 19.5 TRUE TRUE N/A N/A Acylation|Acylation
Acylation|Acylation
>> AcylTRUE
transfer
>> Isocyanates
viaNo
nucleophilic
alert found
andNoRelated
addition
alert found
Chemicals|Acylation
reaction|Acylation
##### No alert found
>>>>
Acyl
Isocyanates
Notransfer
alert found
via
and
nucleophilic
Related
No alertChemicals
found
addition
No alert
reaction
>>
found
Isocyanates
No alert
>> Isocyanates,
found 0.000166
Isothiocyanates
6.09E-07 FALSE TRUE
Acylation|Acylation
Acylation|Acylation
>> Direct
TRUE
acylation
>> Direct
No
involving
Acylation
alert found
aSN1|SN1
leaving
Involving
group|Acylation
>>
a #####
Leaving
Nitrenium
Aromatic
group|Acylation
Ion
>>formation|SN1
Direct
mono-and
acylation
No>>
alert
Direct
dialkylamine
>>found
involving
Nitrenium
Acylation
Aromatic
a(Genotox)|Structural
leaving
Ion
Involving
formation
mono-and
group
Aromatic
a Leaving
>> Anhydrides
Tertiary
dialkylamine
mono-
alert
No
group
alert
for
and
aromatic
genotoxic
>>
found
(sulphur
dialkylamine
Acetates|Acylation
1.22E-06
amine
carcinogenicity
analogues
8.46E-06
of>>
anhydrides)
Direct
FALSE
AcylationFALSE
Involving a Leaving group >> Anhydrides
552307 957.0 2201.9 957.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Acylation based reactivity TRUE 27.4 0.1 FALSE FALSE Active N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.000562 3.73E-06 FALSE TRUE
16294750 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 1.4 2.2 FALSE FALSE N/A N/A
34590948 N/A 19329.2 19329.2 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 130.6 0.0 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 1.25E-08 1.86E-07 FALSE FALSE
85449 N/A 132.9 132.9 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Acylation based reactivity TRUE 2.7 1.1 FALSE FALSE N/A N/A Acylation|Acylation
Acylation|Acylation
>> Direct
TRUE
acylation
>> Direct
No
involving
Acylation
alert found
aNo
leaving
Involving
alert group|Acylation
found
a #####
LeavingNo
group|Acylation
alert
>> Direct
found acylation
No>>alert
Direct
found
involving
Acylation
No
a leaving
alert
Involving
found
group
H-acceptor-path3-H-acceptor
a Leaving
>> Anhydrides
Ac-SN2|Ac-SN2
group >>(sulphur
Acetates|Acylation
1.75E-06
>>
analogues
Ring opening
1.32E-05
of>>
anhydrides)
Direct
acylation
FALSE
Acylation
reaction|Ac-SN2
FALSE
Involving a Leaving
>> Ring group
opening
>>acylation
Anhydrides
reaction >> Carboxylic acid Anhydrides
No alert found
Acylation|Acylation
FALSE>> Direct
SN1|SN1
Acylation
>>
SN1|SN1
Involving
Alkylation
>>
a after
TRUE
Leaving
Iminium
metabolically
Polycyclic
group|Acylation
Ion Formation|SN1
Aromatic
formed
SN1|SN1
>>carbenium
Direct
Hydrocarbons
>> Iminium
>>Acylation
Alkylation
ionPolycyclic
Ion
species|SN1
(Genotox)|Structural
Formation
Involving
afterAromatic
metabolically
H-acceptor-path3-H-acceptor|Polycyclic
a>>
Leaving
Alkylation
Aliphatic
Hydrocarbons
No
alert
group
formed
alert
tertiary
for
after
>>
found
genotoxic
carbenium
metabolically
Acetates
amines
0.00012
carcinogenicity
ion formed
species|SN1
2.84E-05
Aromatic
carbenium
FALSE
>>
Hydrocarbons
Alkylation
ion species
TRUE
after>>
metabolically
Polycyclic Aromatic
formed carbenium
Hydrocarbon
ionDerivatives|SN2|SN2
species >> Polycyclic>>
Aromatic
Alkylation,
Hydrocarbon
direct acting
Derivatives|
epoxides
5521313 ##### 4.8 10000.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 18279.1 0.0 FALSE FALSE N/A N/A
106923 N/A 128.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Alkylation / arylation based reactivity TRUE 0.0 2.7 FALSE FALSE N/A N/A SN2|SN2 >>
SN2|SN2
Ring opening
>> Epoxides
TRUE
SN2 reaction|SN2
andRadical|Radical
Related>>Chemicals|SN2
Ring
No alert
>>
opening
Radical
found
#####
SN2
>>mechanism
Epoxides
reaction
No alert>>
and
found
byEpoxides,
ROS
Related
Noformation|Radical
alert
Chemicals
Aziridines
found No and
>> alert
>>
Epoxides
Sulfuranes
Radical
found
No alert
mechanism
found
No alert
by ROS
found
formation
N/A >> Polynitroarenes|SN1|SN1
N/A N/A N/A
>> Nucleophilic attack after reduction and nitrenium ion formation|SN1 >> Nucleophilic attack after

Unclassified
ENV/JM/MONO(2018)27 │ 61

PRELIMINARY
PRELIMINARY CLASSIFICATION ADJUSTMENTS RISK CLASSIFICATION OTHER
CLASSIFICATION
AIR- QUATERNA
TERREST
WATER PROTEIN/DNA RY BIOAVAILA
EXPOSURE HAZARD MARGIN OF EXPOSURE RIAL FINAL CLASSIFICATION TRACKING STRUCTURAL VERIFICATION
PARTITION BINDING AMMONIU BILITY
HAZARD
ING M

Critical Quaternar
Critical Ratio of
air half- y Final
Preliminary Emission Rate Critical Terrestri Protein and Low Alternative
Preliminary Hazard Ratio of Critical Emmission to Actual life but ammoniu Exposure Final Hazard Risk Classification Track Use Pattern Flag SMILES OK ?
CAS Exposure @ Default 1 to Actual al HAF DNA Binder Bioavalibil Final Risk Classification Risk Adjustment Outcome Track Use Pattern Flags (UVCBs)
SMILES
Classification Emission (margin of exposure) low m Classificatio Classification Adjustment Rationale (UVCBs)
Classification kg/hr rate Emissio is Low ? ? ity ?
LogKaw compoun n
(kt/yr) n High ?
? d?

577117 1 2 259.4 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
36653824 1 2 50.5 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
ERC classified this substance as having low risk based on current use patterns; however, given the possible endocrine disrupting p
92706 1 2 16187.5 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A Low current exposure, but possible endocrine disrupting properties
N/A due to binding
N/A to the estrogen receptor (ER)
502727 1 2 73.1 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
86306 1 1 4154.5 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A
12068030 1 1 161494.1 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
60223952 2 3 4.8 100 - 1,000 FALSE FALSE FALSE FALSE FALSE FALSE 2 3 high (mostly near field risk) N/A N/A N/A N/A N/A N/A
2687914 1 1 1705306.4 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
59507 1 1 11539.1 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
7534943 1 2 862.5 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
70788306 1 2 33.7 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
1740198 1 2 25.1 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A Possible substitute for substances
ERC classified
having a higher
this substance
potentialas
forN/A
having
risk low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs
132274 1 2 8103.4 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Low current exposure, but possible
ERC classified
endocrinethis
disrupting
substanceproperties
as N/A
having
due
lowtorisk
binding
N/A
basedtoon
thecurrent
estrogen
usereceptor
patterns;(ER)
however, given the possible endocrine disrupting p
93583 1 1 13484.8 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
3738009 1 2 87.4 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
68877292 1 3 13.2 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Low current exposure, but possible
ERC classified
endocrinethis
disrupting
substanceproperties
as N/A
having
due
lowtorisk
binding
N/A
basedtoon
thecurrent
estrogen
usereceptor
patterns;(ER)
however, given the possible endocrine disrupting p
3407429 1 3 12.2 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Low current exposure, but possible
ERC classified
endocrinethis
disrupting
substanceproperties
as N/A
having
due
lowtorisk
binding
N/A
basedtoon
thecurrent
estrogen
usereceptor
patterns;(ER)
however, given the possible endocrine disrupting p
66068846 1 3 12.2 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Low current exposure, but possible
ERC classified
endocrinethis
disrupting
substanceproperties
as N/A
having
due
lowtorisk
binding
N/A
basedtoon
thecurrent
estrogen
usereceptor
patterns;(ER)
however, given the possible endocrine disrupting p
70146133 2 3 3.2 100 - 1,000 FALSE FALSE FALSE FALSE FALSE FALSE 2 3 high (mostly near field risk) N/A N/A N/A N/A N/A N/A
103242 1 2 511.0 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
27178161 3 2 299.2 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 3 2 moderate (up to far field) N/A N/A N/A N/A
111966 1 1 565378.5 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

107186 1 1 1247860.9 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
78933 3 1 1077487.9 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A

541913 1 2 21.3 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
122689 1 2 711.9 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
111900 1 1 963104.8 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

124130 1 1 60179.2 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
3147759 1 3 2.1 100 - 1,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A

600146 1 1 1017606.9 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
121915 3 1 336659.5 100,000 - 1,000,000 TRUE TRUE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
3319311 1 1 835.7 100 - 1,000 FALSE FALSE TRUE FALSE FALSE TRUE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
80546 1 2 148.6 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
124196 1 1 3832.9 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
108941 1 1 11634.1 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
81141 1 2 9.5 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 3 high (mostly near field risk) N/A N/A N/A N/A N/A N/A
4191735 1 2 79146.0 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Low current exposure, but possible
ERC classified
endocrinethis
disrupting
substanceproperties
as N/A
havingdue
lowtorisk
binding
N/A
basedtoon
thecurrent
estrogen
usereceptor
patterns;(ER)
however, given the possible endocrine disrupting p
2210799 1 3 48978.1 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) local RQ <1 low (mostly near field) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
57090 1 3 33.4 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE TRUE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A

88197 1 1 304778.5 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
27138314 1 2 17.7 10 - 100 FALSE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A

139059 1 1 214912.2 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
107460 1 1 1127.0 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
3234853 1 1 182.8 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE TRUE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
13676910 1 3 38.0 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
2379795 1 3 1.8 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
108032 1 1 404570.2 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
53894238 1 1 304.9 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE TRUE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
541059 1 1 2047.6 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
106945 1 1 159741.6 1,000,000 - 10,000,000 N/A FALSE TRUE TRUE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A
33204761 1 1 7924.7 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
35958306 1 3 0.1 10 - 100 FALSE FALSE FALSE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
25167322 2 3 5.0 100 - 1,000 FALSE FALSE FALSE FALSE FALSE FALSE 2 3 high (mostly near field risk) N/A N/A N/A N/A N/A N/A

118821 1 3 0.1 10 - 100 FALSE FALSE FALSE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A

141435 1 1 1428135.3 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
81152 1 2 27.7 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 3 high (mostly near field risk) N/A N/A N/A N/A N/A N/A
25322172 1 3 7.4 1,000 - 10,000 FALSE FALSE FALSE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
57855773 1 3 2.7 100 - 1,000 FALSE FALSE FALSE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
112276 1 1 2133142.5 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

74862 1 1 1606426.9 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

271896 1 1 49091.5 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

112389 1 1 4224.7 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

112345 1 1 998565.9 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
4035896 1 3 52.8 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s

552307 3 1 7167.5 1,000 - 10,000 FALSE TRUE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

16294750 1 2 15.6 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
34590948 1 1 698753.7 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
85449 3 1 5018.8 1,000 - 10,000 FALSE TRUE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
Moderate potential for risk; member of a substance group that was not prioritized for assessment at this time
5521313 2 2 72.6 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 2 moderate (mostly near field) N/A N/A ERC classified this substance as N/A
having a moderate
N/A potential for risk; however, its chemical group was not prioritized for assessme
106923 N/A N/A N/A N/A N/A N/A FALSE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

Unclassified
62 │ ENV/JM/MONO(2018)27

CHEMICAL IDENTITY EXPOSURE FATE

SUBSTANCE AND GROUPING FOR CMP PERSISTENCE EMISSION RATE (EA) PHYSICO-CHEMCIAL PROPERTIES BIOACCUMULATION

ACD Empirical
Critically Annual Empirical
Selected Medi Selec Water Model Empirical Selected Half-Life 1
Molecular Overall Long Critically WWTP tonnage after Large Moderate Low ACD Water Sol. Water Sol. Selected Half-life 1
Air Half Annual Tonnage Empirical an ted Sol. SRC LogK BCF 5% BCF 5% BCF 5% kg
CAS CMP Phase 3 Group Substance Name SMILES Weight Persistence Overall Long Half Removal WWTP value for value for value for @ pH 7 REACH Water Sol kg Fish
life (kilotonnes) LogKow Log LogK Databas aw Lipid Fish Lipid Fish Lipid Fish Mammal
(g/mol) (hours) Persisten Life in Air (%) Removal tonnage tonnage tonnage (mg/L) Database (mg/L) (days)
(hours) D@ ow e (L/kg) (L/kg) (L/kg) (days)
ce (kilotonnes) (mg/L)
pH 7 (mg/L)

110009 Furan and derivatives Furan c1ccco1 68.1 222 FALSE 6.3 FALSE 51.4 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE 1.3 1.2 1.3 7815.9 N/A N/A 7815.9 -0.7 2.1 15.0 15.0 0.6 10.9
98544 Hindered phenols Phenol, 4-(1,1-dimethylethyl)- CC(c1ccc(cc1)O)(C)C
150.2 858 FALSE 6.3 FALSE 17.6 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 3.3 3.4 3.3 736.2 N/A N/A 736.2 -4.3 19.0 120.0 120.0 1.6 10.1

149304 Benzotriazoles & benzothiazoles


2(3H)-Benzothiazolethione Sc1nc2c(s1)cccc2167.2 847 FALSE 6.3 FALSE 61.6 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 2.4 0.4 2.4 16594.9 N/A 120 120.0 -5.8 1.3 8.0 8.0 3.6 5.6

2492264 Benzotriazoles & benzothiazoles


2(3H)-Benzothiazolethione, sodium salt Sc1nc2c(s1)cccc2167.2 847 FALSE 6.3 FALSE 61.6 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 2.4 0.4 2.4 16594.9 N/A N/A 16594.9 -5.8 1.0 N/A 1.0 3.6 5.6

139071 Quaternary ammonium compounds


Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, chloride CCCCCCCCCCCC[N+](Cc1ccccc1)(C)C
305.6 1,127 FALSE 6.3 FALSE 78.4 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 2.4 2.4 0.1 N/A N/A 0.1 -10.7 44.3 N/A 44.3 N/A 118.6
29761215 Flame Retardants Phosphoric acid, isodecyl diphenyl ester CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C
390.5 2,261 TRUE 6.1 FALSE 74.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 5.4 6.3 5.4 0.7 N/A 0.75 0.8 -4.7 23.4 677.0 677.0 3.3 55.1
79436 Chloroacetic acids Acetic acid, dichloro- ClC(C(=O)O)Cl 128.9 570 FALSE 351.6 TRUE 61.5 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE 0.9 -2.9 0.9 999983.1 N/A N/A 999983.1 -6.5 1.4 N/A 1.4 3.8 10.2

140669 Octylphenol and ethoxylates Phenol, 4-(1,1,3,3-tetramethylbutyl)- Oc(ccc(c1)C(CC(C)(C)C)(C)C)c1


206.3 2,137 TRUE 6.1 FALSE 41.8 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 4.7 4.7 59.6 N/A 31.633 31.6 -3.7 1406.0 549.0 549.0 29.8 179.2

123546 Ketones 2,4-Pentanedione CC(=O)CC(=O)C 100.1 449 FALSE 351.8 TRUE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 0.4 0.7 0.4 37618.6 N/A N/A 37618.6 -4.0 1.1 N/A 1.1 0.2 5.1
118569 Salicylates Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester CC1CC(OC(=O)c2ccccc2O)CC(C1)(C)C
262.4 1,082 FALSE 6.0 FALSE 65.3 0.1 - 1 0.1 - 1 TRUE FALSE FALSE N/A 5.3 5.3 11.0 N/A N/A 11.0 -3.1 33895.3 N/A 33895.3 0.1 35.6
2082793 Hindered phenols Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadecyl
CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
ester 530.9 9,164 TRUE 5.9 FALSE 84.0 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 13.3 13.3 0.0 N/A N/A 0.0 -4.2 1.0 1470.0 1470.0 3.1 2376.9
25103586 Thiols tert-Dodecanethiol CCCCC(CCCC)(CCC)S
202.4 298 FALSE 5.9 FALSE 64.0 0.1 - 1 0.1 - 1 TRUE FALSE FALSE N/A 5.7 5.7 4.9 N/A N/A 4.9 0.4 31064.0 N/A 31064.0 43.7 244.2
78671 Nitriles Propanenitrile, 2,2’-azobis[2-methyl- N#CC(N=NC(C#N)(C)C)(C)C
164.2 1,665 TRUE 383.8 TRUE 4.6 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 1.1 1.7 1.1 327.6 N/A N/A 327.6 -3.8 1.6 N/A 1.6 6.0 20.4
139082 Quaternary ammonium compounds
Benzenemethanaminium, N,N-dimethyl-N-tetradecyl-, chloride CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C
333.6 2,912 TRUE 5.9 FALSE 83.6 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 3.0 3.0 0.0 N/A N/A 0.0 -10.5 413.2 N/A 413.2 N/A 225.2
112492 Ethylene glycol ethers 2,5,8,11-Tetraoxadodecane COCCOCCOCCOC 178.2 2,050 TRUE 5.9 FALSE 61.5 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A -0.4 -0.4 195421.1 N/A N/A 195421.1 -6.9 1.0 N/A 1.0 0.8 3.3

60242 Thiols Ethanol, 2-mercapto- OCCS 78.1 276 FALSE 5.6 FALSE 82.7 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 0.1 0.1 126952.9 1000000 N/A 1000000.0 -5.1 1.0 N/A 1.0 1.0 2.1
64197 INDIVIDUAL - Acetic Acid Acetic acid CC(=O)O 60.1 204 FALSE 412.8 TRUE 82.7 10 - 100 1 - 10 TRUE FALSE FALSE -0.2 -2.3 -0.2 1000062.6 1000000 N/A 1000000.0 -5.4 1.0 N/A 1.0 0.4 3.5
95318 Benzotriazoles & benzothiazoles
2-Benzothiazolesulfenamide, N-(1,1-dimethylethyl)- N(c(c(S1)ccc2)c2)=C1SNC(C)(C)C
238.4 3,296 TRUE 5.6 FALSE 51.8 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 3.7 3.7 109.0 0.3 N/A 0.3 N/A 559.8 N/A 559.8 N/A N/A
67561 Alcohols Methanol CO 32.0 231 FALSE 416.6 TRUE 82.6 1,000 - 10,000 100 - 1,000 TRUE FALSE FALSE -0.8 -0.5 -0.8 463145.8 1000000 N/A 1000000.0 -3.7 1.0 10.0 10.0 0.7 2.3

32072961 Carboxylic acid anhydrides 2,5-Furandione, 3-(hexadecenyl)dihydro- C=CCCCCCCCCCCCCCCC1CC(=O)OC1=O


322.5 6,385 TRUE 5.5 FALSE 84.0 0.1 - 1 0.1 - 1 TRUE FALSE FALSE N/A 5.3 5.3 14.7 N/A N/A 14.7 -1.4 5733.8 N/A 5733.8 0.3 478.5
25155231 Phosphoric acid derivatives Phenol, dimethyl-, phosphate (3:1) Cc1ccc(c(c1)C)OP(=O)(Oc1cccc(c1C)C)Oc1cc(C)cc(c1)C
410.5 9,944 TRUE 5.5 FALSE 84.0 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 6.3 6.3 0.3 N/A 0.89 0.9 -5.5 11359.6 892.6 892.6 3.7 452.5
124414 Alcohols Methanol, sodium salt CO 32.0 231 FALSE 416.6 TRUE 82.6 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE -0.8 -0.5 -0.8 463145.8 N/A N/A 463145.8 -3.7 1.0 N/A 1.0 0.7 2.3
64186 Formic acids & formates Formic acid OC=O 46.0 188 FALSE 493.7 TRUE 82.7 1 - 10 0.1 - 1 TRUE FALSE FALSE -0.5 -3.8 -0.5 999994.0 1000000 N/A 1000000.0 -5.2 1.0 N/A 1.0 0.8 2.5

596032 Pigments and Dyes Spiro[isobenzofuran-1(3H),9’-[9H]xanthen]-3-one, 4’,5’-dibromo-3’,6’-dihydroxy-


O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1Br)O)Br)O
490.1 3,032 TRUE 5.3 FALSE 32.0 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.3 5.3 0.5 N/A N/A 0.5 -15.2 6284.2 N/A 6284.2 70.6 1.5
96764 Hindered phenols Phenol, 2,4-bis(1,1-dimethylethyl)- Oc1ccc(cc1C(C)(C)C)C(C)(C)C
206.3 1,588 TRUE 5.2 FALSE 39.5 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 5.2 4.7 5.2 80.3 N/A N/A 80.3 -3.8 70.4 660.0 660.0 0.5 32.4

128392 Hindered phenols Phenol, 2,6-bis(1,1-dimethylethyl)- CC(c1cccc(c1O)C(C)(C)C)(C)C


206.3 1,137 FALSE 5.2 FALSE 56.8 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 4.9 4.7 4.9 3.8 N/A N/A 3.8 -3.8 4009.7 660.0 660.0 1.2 85.1

120401 Fatty amides Dodecanamide, N,N-bis(2-hydroxyethyl)- CCCCCCCCCCCC(=O)N(CCO)CCO


287.5 127 FALSE 5.2 FALSE 82.9 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 4.0 4.0 117.1 N/A N/A 117.1 -10.1 40.5 N/A 40.5 0.5 3.3

28777982 Carboxylic acid anhydrides 2,5-Furandione, dihydro-3-(octadecenyl)- O=C1OC(=O)CC1CCCCCCCCCCCCCCCCC=C


350.5 6,829 TRUE 5.2 FALSE 84.0 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 6.7 6.7 4.8 N/A N/A 4.8 N/A 214.8 N/A 214.8 N/A N/A
43048084 Acrylates/methylacrylates 2-Propenoic acid, 2-methyl-, (octahydro-4,7-methano-1H-indene-5,?-diyl)bis(methylene)
CC(=C)C(=O)OCC1(CCC2C1C1CCC2C1)COC(=O)C(=C)C
332.4
ester 908 FALSE 5.1 FALSE 74.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.2 5.2 1.6 N/A N/A 1.6 -4.6 9850.4 N/A 9850.4 0.3 38.7
112607 Ethylene glycol ethers Ethanol, 2,2’-[oxybis(2,1-ethanediyloxy)]bis- OCCOCCOCCOCCO 194.2 568 FALSE 5.1 FALSE 82.7 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A -1.2 -1.2 1000014.5 N/A N/A 1000014.5 -10.7 1.0 N/A 1.0 0.6 0.8
94109098 Trimellitates 1,2,4-Benzenetricarboxylic acid, tritridecyl ester CCCCCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
757.2 598 FALSE 4.9 FALSE 84.0 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 20.3 20.3 0.0 N/A N/A 0.0 -2.8 0.9 N/A 0.9 0.7 2363.5
142789 Fatty amides Dodecanamide, N-(2-hydroxyethyl)- CCCCCCCCCCCC(=O)NCCO
243.4 179 FALSE 4.8 FALSE 83.2 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 4.0 4.0 44.3 N/A N/A 44.3 -9.1 89.5 N/A 89.5 0.7 5.9
108101 Ketones 2-Pentanone, 4-methyl- CC(CC(=O)C)C 100.2 287 FALSE 4.83 FALSE 79.7 1 - 10 0.1 - 1 TRUE FALSE FALSE 5.4 1.4 5.4 9565.1 N/A N/A 9565.1 -2.2 2.0 N/A 2.0 0.5 16.8
2627954 Siloxanes Disiloxane, 1,3-diethenyl-1,1,3,3-tetramethyl- C=C[Si](O[Si](C=C)(C)C)(C)C
186.4 287 FALSE 4.8 FALSE 91.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 5.4 4.1 5.4 525.3 N/A N/A 525.3 1.1 1380.0 N/A 1380.0 1.7 6.0
76039 Chloroacetic acids Acetic acid, trichloro- OC(=O)C(Cl)(Cl)Cl 163.4 1,218 FALSE 493.7 TRUE 14.0 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 1.3 -2.2 1.3 1000035.6 N/A N/A 1000035.6 -6.3 1.3 1.8 1.8 13.1 15.8
67633572 Alkyl imidazolines and salts 1H-Imidazolium, 1-ethyl-4,5-dihydro-1-(2-hydroxyethyl)-2-isoheptadecyl-,
OCC[N+]1(CC)CCN=C1CCCCCCCCCCCCCCC(C)C
ethyl sulfate (salt)
382.7 4,672 TRUE 4.8 FALSE 83.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 0.5 0.5 0.0 N/A N/A 0.0 -14.6 22398.3 N/A 22398.3 N/A 284.3
124301 Aliphatic amines 1-Octadecanamine CCCCCCCCCCCCCCCCCCN269.5 634 FALSE 4.7 FALSE 84.8 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 4.8 4.8 4.5 N/A N/A 4.5 -1.4 15824.1 N/A 15824.1 1.0 620.2
19720457 Anthraquinones 9,10-Anthracenedione, 1,4-bis[(2-methylpropyl)amino]- CC(CNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCC(C)C)C
350.5 22,999 TRUE 4.7 FALSE 82.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.8 4.8 0.1 N/A N/A 0.1 -12.4 32210.4 N/A 32210.4 7.8 27.8
108918 Aliphatic amines Cyclohexanamine NC1CCCCC1 99.2 423 FALSE 4.6 FALSE 82.9 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 1.5 -1.7 1.5 999996.6 N/A N/A 999996.6 -3.8 2.5 N/A 2.5 0.6 19.4
141537 Formic acids & formates Formic acid, sodium salt OC=O 46.0 188 FALSE 493.7 TRUE 82.7 1 - 10 1 - 10 TRUE FALSE FALSE -0.5 -3.8 -0.5 999994.0 N/A 434000 434000.0 -5.2 1.0 N/A 1.0 0.8 2.5
75003 Alkyl or aryl halides Ethane, chloro- CCCl 64.5 505 FALSE 635.5 TRUE 44.3 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 1.4 1.6 1.4 2236.9 N/A N/A 2236.9 -0.3 2.3 N/A 2.3 3.4 17.6
68425616 Naphthalene sulfonic acids and
Naphthalenesulfonic
salts acid, bis(1-methylethyl)-, compd. with cyclohexanamine
NC1CCCCC1
(1:1) 99.2 423 FALSE 4.6 FALSE 82.9 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 1.5 -1.7 1.5 999996.6 N/A N/A 999996.6 -3.8 18073.5 N/A 18073.5 0.6 19.4

78400 Flame Retardants Phosphoric acid, triethyl ester CCOP(=O)(OCC)OCC


182.2 335 FALSE 4.4 FALSE 61.5 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 0.8 1.0 0.8 199728.6 N/A N/A 199728.6 -5.8 1.2 1.3 1.3 2.9 6.1

5089225 INDIVIDUAL - Benzoxazole, 2,2’-(1,4-naphthalenediyl)bis-


Benzoxazole, 2,2’-(1,4-naphthalenediyl)bis- c1ccc2c(c1)c(ccc2c1nc2c(o1)cccc2)c1nc2c(o1)cccc2
362.4 13,044 TRUE 4.4 FALSE 81.9 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 6.1 6.1 0.1 N/A N/A 0.1 -11.7 33595.4 N/A 33595.4 2.9 632.0
77474 Alkyl or aryl halides 1,3-Cyclopentadiene, 1,2,3,4,5,5-hexachloro- ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl
272.8 2,930 TRUE 652.8 TRUE 52.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE 5.0 4.9 5.0 4.4 N/A N/A 4.4 0.0 3.0 1300.0 1300.0 1039.3 583.5

17418585 Anthraquinones 9,10-Anthracenedione, 1-amino-4-hydroxy-2-phenoxy- Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O


331.3 1,648 TRUE 4.4 FALSE 82.7 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE N/A 4.2 4.2 2.8 N/A N/A 2.8 -12.9 2416.4 N/A 2416.4 6.7 1.8
74964 Alkyl or aryl halides Ethane, bromo- CCBr 109.0 524 FALSE 792.0 TRUE 48.1 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 1.6 1.8 1.6 5588.4 N/A N/A 5588.4 -0.5 3.0 N/A 3.0 3.0 18.0
79209 Esters Acetic acid, methyl ester COC(=O)C 74.1 268 FALSE 988.3 TRUE 80.1 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 0.2 0.5 0.2 72392.3 N/A N/A 72392.3 -2.3 1.0 N/A 1.0 0.4 2.5
107313 Formic acids & formates Formic acid, methyl ester COC=O 60.1 310 FALSE 1179.6 TRUE 78.4 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE 0.0 0.0 0.0 137571.1 N/A N/A 137571.1 -2.0 1.0 N/A 1.0 0.9 1.9
4051632 Anthraquinones [1,1’-Bianthracene]-9,9’,10,10’-tetrone, 4,4’-diamino- Nc1ccc(c2c1C(=O)c1ccccc1C2=O)c1ccc(c2c1C(=O)c1ccccc1C2=O)N
444.5 27,205 TRUE 4.2 FALSE 83.5 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE N/A 5.3 5.3 0.0 N/A N/A 0.0 -21.1 37594.5 N/A 37594.5 22.7 12.1

41484359 Hindered phenols Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, thiodi-2,1-ethanediyl


O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCCSCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
ester
642.9 27,089 TRUE 4.2 FALSE 84.0 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 10.3 10.3 0.0 N/A N/A 0.0 -14.8 108.3 N/A 108.3 10.4 41.2
546281 Terpenes & Terpenoids 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, [3R-(3α,3aβ,7β,8aα)]-
C=C1CCC23CC1C(C)(C)C2CCC3C
204.4 12,639 TRUE 4.1 FALSE 71.0 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.8 5.8 46.8 N/A N/A 46.8 1.1 22552.0 N/A 14.7 1.9 657.2
121142 Nitrobenzenes Benzene, 1-methyl-2,4-dinitro- O=N(=O)c1ccc(c(c1)N(=O)=O)C
182.1 3,341 TRUE 1191.1 TRUE 13.9 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 2.0 2.1 2.0 182.1 N/A 200 200.0 -5.7 3.8 97.9 97.9 4.9 45.3

107153 Aliphatic amines 1,2-Ethanediamine NCCN 60.1 271 FALSE 4.1 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE -2.0 -4.6 -2.0 999914.6 N/A N/A 999914.6 -7.2 1.0 N/A 1.0 0.6 1.7
1139306 Epoxides & glycidyl ethers 5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-, C=C1CCC2OC2(CCC2C1CC2(C)C)C
[1R-(1R,4R,6R,10S)]-
220.4 1,521 TRUE 4.0 FALSE 56.9 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.5 4.5 11.8 N/A N/A 11.8 -1.5 3923.4 N/A 3923.4 1.9 312.6
79743 Hindered phenols 1,4-Benzenediol, 2,5-bis(1,1-dimethylpropyl)- CCC(c1cc(O)c(cc1O)C(CC)(C)C)(C)C
250.4 2,770 TRUE 4.0 FALSE 53.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.7 4.7 61.5 N/A N/A 61.5 -7.6 22887.7 N/A 22887.7 0.5 29.8
431038 Ketones 2,3-Butanedione CC(=O)C(=O)C 86.1 544 FALSE 1258.3 TRUE 61.0 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE -1.3 -0.7 -1.3 121604.3 N/A N/A 121604.3 -3.3 1.0 N/A 1.0 0.2 3.7
14233375 Anthraquinones 9,10-Anthracenedione, 1,4-bis[(1-methylethyl)amino]- CC(Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(C)C)C
322.4 20,635 TRUE 4.0 FALSE 81.3 0.00001 - 0.0001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.0 4.0 0.3 N/A N/A 0.3 -12.6 31064.0 10837.9 10837.9 7.8 15.6

127684 Alkyl aryl sulfonates/LABS andBenzenesulfonic


derivatives acid, 3-nitro-, sodium salt O=N(=O)c1cccc(c1)S(=O)(=O)O
203.2 2,055 TRUE 1336.3 TRUE 13.9 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A -3.6 -3.6 999924.9 N/A 277000 277000.0 -9.4 1.0 N/A 1.0 9.1 2.5
4151513 Isocyanates Phenol, 4-isocyanato-, phosphorothioate (3:1) (ester) O=C=Nc1ccc(cc1)OP(=S)(Oc1ccc(cc1)N=C=O)Oc1ccc(cc1)N=C=O
465.4 10,150 TRUE 4.0 FALSE 84.0 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 6.0 6.0 0.0 N/A N/A 0.0 -7.7 7665.6 N/A 7665.6 27.1 1439.7

97530 Eugenol and Isoeugenol derivatives


Phenol, 2-methoxy-4-(2-propenyl)- C=CCc1ccc(c(c1)OC)O
164.2 525 FALSE 4.0 FALSE 61.8 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE 2.3 2.5 2.3 1366.4 N/A N/A 1366.4 -4.1 10.4 N/A 10.4 0.2 9.4
298077 Flame Retardants Phosphoric acid, bis(2-ethylhexyl) ester CCCCC(COP(=O)(OCC(CCCC)CC)O)CC
322.4 555 FALSE 3.9 FALSE 61.8 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 1.6 1.6 6673.0 N/A N/A 6673.0 -5.8 2.0 8.0 8.0 4.5 117.1
124403 Aliphatic amines Methanamine, N-methyl- CNC 45.1 338 FALSE 3.9 FALSE 82.2 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE -0.4 -3.3 -0.4 1000045.5 N/A N/A 1000045.5 -3.1 1.0 N/A 1.0 1.2 6.3

38640629 Arenes Naphthalene, bis(1-methylethyl)- CC(c1ccc2c(c1)c(ccc2)C(C)C)C


212.3 3,644 TRUE 3.9 FALSE 79.9 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 5.7 5.7 0.8 N/A N/A 0.8 -1.3 1247.4 204.2 204.2 1.4 408.5

7576650 Pigments and Dyes 1H-Indene-1,3(2H)-dione, 2-(3-hydroxy-2-quinolinyl)- Oc1cc2ccccc2nc1C1C(=O)c2c(C1=O)cccc2


289.3 2,178 TRUE 3.7 FALSE 55.1 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 5.0 1.2 5.0 49.1 N/A N/A 49.1 -15.6 4766.9 N/A 4766.9 2.0 13.5

26544387 Carboxylic acid anhydrides 2,5-Furandione, dihydro-3-(tetrapropenyl)- CCC=CCCCCCCCCC1CC(=O)OC1=O


266.4 2,970 TRUE 3.7 FALSE 83.9 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 3.6 3.6 242.9 N/A N/A 242.9 -1.8 39482.6 N/A 39482.6 0.4 261.0

25550985 Alkyl/aryl Phosphites Phosphorous acid, diisodecyl phenyl ester CC(CCCCCCCOP(=O)(c1ccccc1)OCCCCCCCC(C)C)C


438.6 12,237 TRUE 3.6 FALSE 84.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 8.4 8.4 0.2 N/A 2.00E-04 0.0 -3.7 1103.8 N/A 1103.8 2.4 1983.4

25619561 Naphthalene sulfonic acids and


Naphthalenesulfonic
salts acid, dinonyl-, barium salt [Ba](OS(=O)(c3cc(cc4c3ccc(c4)CCCCCCCCC)CCCCCCCCC)=O)OS(=O)(c1cc(cc2c1ccc(c2)CCCCCCCCC)CCCCCCCCC)=O
1057.0 3,497 TRUE 3.6 FALSE 14.4 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 0.0 0.0 N/A N/A N/A N/A N/A 70.8 N/A 70.8 N/A N/A

7779502 Musks (Macro/Poly cyclic) Oxacycloheptadec-7-en-2-one O=C1CCCCC=CCCCCCCCCCO1


252.4 1,245 FALSE 3.5 FALSE 89.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.3 5.3 29.0 N/A N/A 29.0 -1.0 10246.4 N/A 10246.4 0.5 106.4
28645514 Musks (Macro/Poly cyclic) Oxacycloheptadec-10-en-2-one O=C1CCCCCCCC=CCCCCCCO1
252.4 1,245 FALSE 3.5 FALSE 89.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.6 5.6 26.4 N/A N/A 26.4 -1.0 10246.4 N/A 10246.4 0.5 106.4

Unclassified
ENV/JM/MONO(2018)27 │ 63

HAZARD
FOODWEB HAZARD ASSESSMENT FACTOR
AQUATIC TOXICITY ENDOCRINE EFFECTS MODE OF ACTION (MoA) CRITICAL BODY RESIDUE (fish) BIOACTIVITY CHEMCIAL REACTIVITY
(HAF)

USFD
MoA Critical Fish in vivo
Empiri USFD A Unspecifi Carcinogenic in vitro
OASIS USFDA by Body Toxicity Ratio TOX21 Protein DNA DNA alerts for mutagenic Chromosom Water
cal Selected Fish A EDC EDC MoA by USEPA ed Toxicity Ratio Toxicity TOXCAST Protein DNA Is DNA ity (genotox mutagenic RAIDAR RAIDAR Water
Model Fish LC50 Estrogen Androg EDC MoA by USEP Residue >10 and 2014 binding by Is protein binding by AMES, MN and ity al aberration HAF is
CAS Fish LC50 Databa Datab Verharr MOATox by MoA by ASTER Reactivity (CBRnarcosis / Ratio >10 2014 binding by binding by Binder and ity (Ames HAF HAF HAF is
(mg/L) Binding en Database OASIS A Associated Reactive MoA (1=bioactiv OASIS Binder ? OASIS CA by OASIS (Micronucl by OASIS Moderate
LC50 (mg/L) se ase Class Grouping by OASIS CBRfishLC50) ? (bioactivity) OECD OECD ? nongenotox) test) alerts (Water) (Soil) High ?
Binding Assay MOAT with LC50 ? e) v1.3 v.1.3 v.1.3 eus) alerts v1.1 ?
(mg/L) Value Endpo MoA ? alerts by ISS by ISS
ox (mmol/kg) by ISS
int

110009 60.7 262.0 60.7 Non binder, without


N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 13.4 0.2 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alert
addition
found >>
NoP450
alert found
Mediated
NoActivation
alert found
No
of Heterocyclic
alert found
No alert
Ringfound
Systems|Michael
2.72E-08 2.77E-08
addition >>
FALSE
P450 Mediated
FALSE Activation of Heterocyclic Ring Systems >> Furans
98544 1.0 0.8 1.0 Weak binder, OH0.001<RBA<0.1
group -2.67 LogRBAAR BindingClass
(Receptor
2 (less
Binding
Phenols
inert compounds)
Assay)
andNarcosis
Anilines N/A Polar narcosis FALSE 0.8 3.8 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert foundNo alert found
No alert found 2.5E-06 1.46E-06 FALSE FALSE
SN2|SN2 >>
SN2|SN2
Interchange
>> SN2
reaction
TRUE
reaction
withRadical|Radical
at
sulphur
a sulphur
containing
Noatom|SN2
alert
>> compounds|SN2
Generation
found
#####
>> SN2Noof
reaction
reactive
alert
>> found
Interchange
atoxygen
a sulphur
No alert
species|Radical
reaction
atom
found
>> with
Thiols
Nosulphur
alert
>> Generation
found
containing
No alertoffound
compounds
reactive
No alert
oxygen
found
>> Thiols
species
6.32E-07
and>>
disulfide
4.72E-07
Thiols compounds
FALSE FALSE
149304 0.4 1.6 0.4 Non binder, without
Not Active-10000
OH or NH2 group
LogRP ER Gene (Reporter
Class 5 (Not
Gene
Reactive
possible
Assay)unspecified
to
Narcosis
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.0 149.4 TRUE TRUE Active 1
SN2|SN2 >>
SN2|SN2
Interchange
>> SN2
reaction
TRUE
reaction
withNo
at
sulphur
a
alert
sulphur
found
containing
SN1|SN1
atom|SN2
compounds|SN2
>>#####
>>
Nitrenium
SN2Aromatic
reaction
Ion>>
formation|SN1
Interchange
at
mono-and
a sulphur
No alert
dialkylamine
reaction
atom
>>
found
Nitrenium
>> with
Thiols
Aromatic
(Genotox)|Structural
sulphur
Ion formation
mono-and
containing
Aromatic
>> Tertiary
dialkylamine
compounds
mono-
alert
No alert
for
and
aromatic
genotoxic
found
dialkylamine
>> Thiols
1.33E-05
amine
carcinogenicity
and disulfide
9.92E-06compounds
FALSE TRUE
2492264 N/A 1.6 1.6 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.0 319.8 TRUE TRUE Active 1
No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alertaddition
found >>
NoP450
alert found
Mediated
NoActivation
alert found
No
to Quinones
alert found
Noand
alert
Quinone-type
found 1.39E-05
Chemicals|Michael
2.67E-07 FALSEaddition >>
TRUE
P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
139071 N/A 0.8 0.8 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Quaternary ammonium compounds TRUE 0.1 27.4 TRUE TRUE N/A 1
29761215 7.6 0.0 7.6 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) OP mediated AChE inhibition TRUE 13.2 0.2 FALSE FALSE N/A 1 SN2|SN2 >>
SN2|SN2
Nucleophilic
>> SN2
substitution
TRUE
reactionSN2|SN2
at
atsp3
sp3carbon
carbon
>>
NoDNA
atom|SN2
alert
atom|SN2
alkylation|SN2
found
#####
>>
>>Nucleophilic
SN2
No>>
reaction
alert
DNA found
substitution
alkylation
at sp3
No alert
carbon
>>
atfound
Alkylphosphates,
sp3
atom
carbon
>>
No Phosphates
alert
atom found
Alkylthiophosphates
>>H-acceptor-path3-H-acceptor
(Thio)Phosphates
No alertand
found
Alkylphosphonates
2.75E-05 2.46E-07 FALSE TRUE
79436 N/A 2254.3 2254.3 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Alkylation / arylation based reactivity TRUE 24.0 0.1 FALSE FALSE Active 1 SN2|SN2 >>
NoNucleophilic
alert found substitution
FALSE AN2|AN2
at sp3 carbon
>>
NoSchiff
atom|SN2
alert base
found
#####
formation
>> Nucleophilic
Aliphatic
by aldehyde
halogens
substitution
Noformed
alert
(Genotox)|Structural
atfound
after
sp3 carbon
metabolic
Aliphatic
atom
alert
activation|AN2
halogens
>>Aliphatic
for
Alkyl
genotoxic
halides
halogen|H-acceptor-path3-H-acceptor
No
>> carcinogenicity
Schiff
alert found
base 7.32E-07
formation by
3.16E-06
aldehyde FALSE
formed after
FALSE
metabolic activation >> Geminal Polyhaloalkane Derivatives|AN2 >> Shiff base formation for aldehy
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.000169 7.06E-06 FALSE TRUE
140669 0.1 0.0 0.1 Strong binder, 0.001<RBA<0.1
OH group -0.7 LogRBAER BindingClass
(Receptor
2 (less
Binding
Phenols
inert compounds)
Assay)
andNarcosis
Anilines N/A Polar narcosis FALSE 0.3 11.3 TRUE FALSE N/A N/A
Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Direct
No alert
acting
>> Direct
found
Schiff
#####
Acting
base
NoSchiff
formers|Schiff
alert Base
found Formers|Schiff
No base
alert found
formation
Base
No>>alert
Formers
Direct
found
acting
H-acceptor-path3-H-acceptor
>> Direct
Schiff
Acting
Nobase
alert
Schiff
formers
foundBase
9.08E-08
>> 1,2-Dicarbonyls
Formers7.85E-07
>> 1-3-Dicarbonyls
and
FALSE
1,3-Dicarbonyls
FALSE
123546 60.1 4616.8 60.1 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
Reactivity N/A Reactive diketones TRUE 0.6 4.6 FALSE FALSE N/A N/A
118569 N/A 0.0 0.0 Strong binder, OHN/A
group N/A N/A N/A Class 5 (NotPhenols
possible
and
to N/A
Anilines
classify according
N/A to these rules) Ester narcosis FALSE 0.9 3.3 FALSE FALSE Active 1 No alert found
Acylation|Acylation
FALSE>> Direct
No Acylation
alert found
No
Involving
alert found
a #####
LeavingNogroup|Acylation
alert found No>> alert
Direct
found
Acylation
No alert
Involving
found
H-acceptor-path3-H-acceptor
a LeavingNogroup
alert>>
found
Acetates
0.000214 7.63E-06 FALSE TRUE
2082793 100.0 0.0 100.0 Non binder, MW>500
Not Active N/A N/A N/A Class 5 (NotPhenols
possible
and
to N/A
Anilines
classify according
N/A to these rules) Ester narcosis FALSE 276.9 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE Non-specific|Non-specific
No alert found#####
>> Incorporation
No alert found intoNo
DNA/RNA,
alert founddue No
to structural
alert found
H-acceptor-path3-H-acceptor
analogy with AN2|AN2
nucleoside
>> Michael
bases
0.007864
addition
|Non-specific
5.00E-04
to the>>
quinoid
TRUE
Incorporation
typeFALSE
structures|AN2
into DNA/RNA,
>> Michael
due to structural
addition analogy
to the quinoid
with nucleoside
type structures
bases
>> N-Subsituted
>> Specific Imine
Aromatic
and Amines
Thione D
25103586 N/A 0.0 0.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 1.8 1.6 FALSE FALSE N/A N/A SN2|SN2 >> SN2|SN2
Interchange
>> SN2
reaction
TRUEreaction
withRadical|Radical
at
sulphur
a sulphur
containing
No
atom|SN2
alert
>> compounds|SN2
Generation
found
#####
>> SN2No
of
reaction
reactive
alert
>> found
Interchange
atoxygen
a sulphur
No alert
species|Radical
reaction
atom
found
>> with
Thiols
Nosulphur
alert
>> Generation
found
containing
No alertoffound
compounds
reactive
No alert
oxygen
found
>> Thiols
species
9.54E-05
and>>
disulfide
3.02E-06
Thiols compounds
FALSE TRUE
78671 100.0 16.5 100.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Nonpolar narcosis TRUE 1.0 3.1 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found##### Aliphatic azo and No azoxy
alert found
(Genotox)|Structural
Aliphatic azo Aliphatic
alert
and for
azoxy
genotoxic
azo
Noand
alert
azoxy|H-acceptor-path3-H-acceptor
carcinogenicity
found 6.96E-07 5.16E-06 FALSE FALSE
139082 N/A 0.1 0.1 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Quaternary ammonium compounds TRUE 0.1 22.2 TRUE TRUE N/A N/A No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alert
addition
found >> NoP450
alert found
MediatedNoActivation
alert found
No
to Quinones
alert found
Noand
alert
Quinone-type
found 0.000101
Chemicals|Michael
3.47E-07 FALSE addition >>
TRUE
P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
112492 5000.0 54170.0 5000.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 28.1 0.1 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 8.71E-09 2.60E-07 FALSE FALSE
SN2|SN2 >>
SN2|SN2
Interchange
>> SN2
reaction
TRUE
reaction
withRadical|Radical
at
sulphur
a sulphur
containing
Noatom|SN2
alert
>> compounds|SN2
Generation
found
#####
>> SN2Noof
reaction
reactive
alert
>> found
Interchange
atoxygen
a sulphur
No alert
species|Radical
reaction
atom
found
>> with
Thiols
Nosulphur
alert
>> Generation
found
containing
No alertoffound
compounds
reactive
No alert
oxygen
found
>> Thiols
species
8.59E-09
and>>
disulfide
1.55E-07
Thiols compounds
FALSE FALSE
60242 37.0 93.4 37.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.5 6.3 FALSE FALSE N/A N/A
64197 8.9 32092.6 8.9 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to
Narcosis
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.1 20.3 TRUE TRUE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert foundH-acceptor-path3-H-acceptor
No alert found 8.55E-08 5.06E-07 FALSE FALSE
95318 N/A 77.3 77.3 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 181.5 0.0 FALSE FALSE N/A N/A SN2|SN2 >> No
Nucleophilic
alert found substitution
FALSE No
on heteroarene
alert found
No alert
sulfenamides|SN2
found
##### No alert
>> Nucleophilic
found No alert
substitution
found onNoheteroarene
alert found
H-acceptor-path3-H-acceptor
sulfenamides
No alert
>>found
Heteroarene
4.58E-05sulfenamides
9.72E-07 FALSE TRUE
67561 2.8 7543.1 2.8 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to
Narcosis
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 0.9 3.4 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert foundNo alert found
No alert found 1.42E-08 3.91E-07 FALSE FALSE
Acylation|Acylation
Acylation|Acylation
>> Direct
TRUE
acylation
>> Direct
AN2|AN2
involving
Acylation
>>
a No
leaving
Involving
Michael-type
alert group|Acylation
found
a #####
Leaving
addition
No
group|Acylation
alert
on
>>alpha,
Direct
foundbeta-unsaturated
acylation
No>>alert
Direct
found
involving
Acylation
carbonyl
No
a leaving
alert
Involving
found
compounds|AN2
group
H-acceptor-path3-H-acceptor|Oxolane
a Leaving
>> Anhydrides
No
group
>>
alert
Michael-type
>>found
(sulphur
Acetates
0.000276
analogues
addition
7.11E-07
on
of anhydrides)
alpha, FALSE
beta-unsaturated
TRUE carbonyl compounds >> Four- and Five-Membered Lactones|SN2|SN2 >> Alkylation, ring open
32072961 N/A 0.0 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Acylation based reactivity TRUE 0.0 306.8 TRUE TRUE N/A N/A
25155231 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.0 971.5 TRUE TRUE N/A 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.000444 1.09E-06 FALSE TRUE
124414 N/A 7543.1 7543.1 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 235.7 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 1.42E-08 3.91E-07 FALSE FALSE
64186 N/A 7602.9 7602.9 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotAldehydes
possible to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 165.4 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 8.79E-08 5.86E-07 FALSE FALSE
No alert found
Acylation|Acylation
FALSE>> Direct
No Acylation
alert found
No
Involving
alert found
a #####
LeavingStructural
group|Acylation
alert No
for>>
nongenotoxic
alert
Direct
found
Acylation
No
carcinogenicity|Substituted
alert
Involving
found
H-acceptor-path3-H-acceptor
a LeavingNo
group
alert
n-alkylcarboxylic
>>found
Acetates
9.63E-05
acids4.11E-06
(Nongenotox)
FALSE TRUE
596032 N/A 0.4 0.4 Very strong binder,
N/AOH group
N/A N/A N/A Class 3 (unspecific
Phenols reactivity)
and N/A
Anilines N/A Neurotoxicant: Cyclodiene-type FALSE 4.6 0.7 FALSE FALSE N/A N/A
96764 0.1 0.0 0.1 Strong binder, 0.001<RBA<0.1
OH group N/A N/A N/A Class 2 (less
Phenols
inert compounds)
and N/A
Anilines N/A Polar narcosis FALSE 0.3 9.4 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.000153 6.80E-06 FALSE TRUE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 8.4E-05 5.10E-06 FALSE TRUE
128392 0.1 0.1 0.1 Non binder, impaired
0.001<RBA<0.1
OH or
N/ANH2 group
N/A N/A Class 2 (less
Phenols
inert compounds)
and N/A
Anilines N/A Polar narcosis FALSE 0.3 9.4 FALSE FALSE Active 1
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
2.73E-07 8.93E-07 FALSE FALSE
120401 N/A 37.9 37.9 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 5.3 0.6 FALSE FALSE N/A 1
Acylation|Acylation
Acylation|Acylation
>> Direct
TRUE
acylation
>> Direct
AN2|AN2
involving
Acylation
>>
a No
leaving
Involving
Michael-type
alert group|Acylation
found
a #####
Leaving
addition
No
group|Acylation
alert
on
>>alpha,
Direct
foundbeta-unsaturated
acylation
No>>alert
Direct
found
involving
Acylation
carbonyl
No
a leaving
alert
Involving
found
compounds|AN2
group
H-acceptor-path3-H-acceptor|Oxolane
a Leaving
>> Anhydrides
No
group
>>
alert
Michael-type
>>found
(sulphur
Acetates
0.000117
analogues
addition
4.00E-07
on
of anhydrides)
alpha, FALSE
beta-unsaturated
TRUE carbonyl compounds >> Four- and Five-Membered Lactones|SN2|SN2 >> Alkylation, ring open
28777982 N/A 0.0 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Acylation based reactivity TRUE 0.0 62134.5 TRUE TRUE N/A N/A
43048084 N/A 0.3 0.3 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Reactive difunctional acrylate TRUE 7.9 0.4 FALSE FALSE N/A N/A Michael Addition|Michael
Michael addition|Michael
Addition
TRUE >>addition
No
Michael
alert>>
found
addition
Polarised
Michael
onaddition|Michael
conjugated
Alkenes|Michael
##### No systems
alert
addition
addition
found
with electron
>>
No
>>Polarised
alert
Polarised
withdrawing
foundAlkenes-Michael
Alkenes
No group|Michael
alert
>>found
Polarised
H-acceptor-path3-H-acceptor
addition|Michael
Addition
alkene
AN2|AN2
>>
- esters
Michael
addition
>> Michael
0.000129
addition
>> Polarised
addition
on1.63E-06
conjugated
Alkenes-Michael
to alpha,
FALSE
systems
beta-unsaturated
addition
with
TRUE
electron
>>acids
Alpha,
withdrawing
andbeta-
esters|AN2
unsaturated
group>>>>Michael
alpha,beta-Carbonyl
esters addition to alpha,
compounds
beta-unsaturated
with polarized
acids
double
and esters
bonds>> alp
112607 ##### 804000.0 10000.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 51.5 0.1 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 4.83E-09 1.46E-07 FALSE FALSE
94109098 N/A 0.0 0.0 Non binder, MW>500
N/A N/A N/A N/A Class 5 (NotEsters
possible to N/A
classify according
N/A to these rules) Diester toxicity FALSE 0.0 ########### TRUE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 1.24E-05 6.46E-08 FALSE TRUE
142789 N/A 15.4 15.4 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 5.6 0.5 FALSE FALSE N/A N/A Acylation|Acylation
No alert>>
found
Ester
FALSE
aminolysis|Acylation
No alert found
No
>> Ester
alert found
aminolysis
##### No >> alert
Amides
found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 1.88E-07 2.85E-07 FALSE FALSE
108101 179.0 579.7 179.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 3.6 0.8 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert found
No alert found 2.06E-08 1.94E-07 FALSE FALSE
2627954 0.1 0.1 100.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) TRUE 740.3 0.0 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Nitrenium
Aromatic
Ion formation|SN1
mono-and
No alert
dialkylamine
>>found
Nitrenium
Aromatic
(Genotox)|Structural
Ion formation
mono-and
Aromatic
>> Secondary
dialkylamine
mono-
alert
No alert
for
and
genotoxic
found
aromatic
dialkylamine
1.60E-05
carcinogenicity
amine|SN1
2.10E-08
>> Nitrenium
FALSE Ion formation
TRUE >> Tertiary aromatic amine
76039 277.0 425.2 277.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Alkylation / arylation based reactivity TRUE 3.0 1.0 FALSE FALSE Active 1 No alert found
No alert found FALSE AN2|AN2 >> NoSchiff
alert base
found
#####
formation
Alkylby
halides
aldehyde(Nongenotox)|Structural
Noformed
alert found
after metabolic
No alert
alert
activation|AN2
found
for
H-acceptor-path3-H-acceptor
nongenotoxic
No
>> Schiff
alert
carcinogenicity
found
base 2.27E-05
formation by9.48E-05
aldehyde FALSE
formed after TRUE
metabolic activation >> Geminal Polyhaloalkane Derivatives|AN2 >> Shiff base formation for aldehy
67633572 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Quaternary ammonium compounds TRUE 2.0 1.5 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 0.000189 4.50E-07 FALSE TRUE
124301 N/A 0.0 0.0 Non binder, nonNot
cyclic
Active
structure
N/A N/A N/A Class 5 (NotNarcotic
possibleAmine
to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 0.1 31.0 TRUE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert found
No alert found 0.000739 8.90E-06 FALSE TRUE
19720457 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Alkylation / arylation based reactivity TRUE 1.0 3.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE AN2|AN2 >> SN1|SN1
Michael-type
>>TRUE
Nitrenium
addition,
Quinones
Ion
quinoid
formation|SN1
(Genotox)|Structural
structures|AN2
No alert>>found
Nitrenium
>>alert
Anthrones|Quinones
Michael-type
Ion
for genotoxic
formation
H-acceptor-path3-H-acceptor|Quinones
addition,
>>
carcinogenicity
Secondary
No
quinoid
alert structures
found
aromatic
0.011715
amine
>> Quinones|Non-covalent
3.85E-04 TRUE interaction|Non-covalent
FALSE interaction >> DNA intercalation|Non-covalent interaction >> DNA intercalation >>
108918 33.0 174.7 33.0 Weak binder, NH2
Not Active-10000
group LogRP ER Gene (Reporter
Class 2 (less
GeneNarcotic
inert
Assay)
compounds)
AmineN/A N/A Nonpolar narcosis FALSE 0.8 3.6 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert found
No alert found 1.6E-07 2.26E-08 FALSE FALSE
141537 N/A 7602.9 7602.9 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotAldehydes
possible to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 165.4 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 4.18E-08 2.78E-07 FALSE FALSE
75003 N/A 159.4 159.4 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 5.7 0.5 FALSE FALSE N/A N/A SN2|SN2 >> SN2|SN2
Nucleophilic
>> SN2
substitution
TRUE
reactionSN2|SN2
at
atsp3
sp3carbon
carbon
>>
SN2|SN2
Alkylation
atom|SN2
atom|SN2
>>by
TRUE
SN2
>>
>>
epoxide
Nucleophilic
SN2
atAliphatic
anreaction
metabolically
sp3 Carbon
halogens
substitution
at sp3
SN2|SN2
atom|SN2
formed
carbon
(Genotox)|Structural
at sp3
>>
after
atom
>>
Alkylation
carbon
E2
SN2
>>
Aliphatic
reaction|SN2
Alkyl
at
atom
an
byalert
halides
sp3
epoxide
halogens
>>Aliphatic
for
Alkyl
Carbon
>>
genotoxic
metabolically
halides
Alkylation
halogen
atom
No carcinogenicity
alert
>>byAliphatic
found
formed
epoxide
2.77E-08
after
halides
metabolically
E2 reaction|SN2
9.85E-09
formedFALSE
>>
after
Alkylation
E2 reaction
FALSE
by epoxide
>> Monohaloalkanes|SN2
metabolically formed>>after
Alkylation,
E2 reaction
nucleophilic
>> Monohaloalkanes|SN2
substitution at sp3-carbon
>> Alkylation,
atom|SN2 nucleop
>> A
68425616 N/A 174.7 174.7 Weak binder, NH2
Not Active
group N/A N/A N/A Class 2 (less
Narcotic
inert compounds)
AmineN/A N/A Nonpolar narcosis FALSE 31837.5 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert found
No alert found 0.003917 5.53E-04 TRUE FALSE
SN2|SN2 >>
SN2|SN2
Nucleophilic
>> SN2substitution
TRUE
reactionSN2|SN2
at
atsp3
sp3carbon
carbon
>>
NoDNA
atom|SN2
alert
atom|SN2
alkylation|SN2
found
#####
>>
>>Nucleophilic
SN2
Alkyl
>>
reaction
(C<5)
DNAsubstitution
alkylation
at
or sp3
benzyl
SN2|SN2
carbon
>>
ester
at Alkylphosphates,
sp3
>>atom
ofDNA
carbon
sulphonic
>>
Alkyl
alkylation|SN2
Phosphates
atom
(C<5)
or Alkylthiophosphates
phosphonic
>>
Alkyl
or(Thio)Phosphates
benzyl
>>
(C<5)
DNA
ester
acid
No
oralkylation
benzyl
alert
of
(Genotox)|Structural
sulphonic
and
found
ester
Alkylphosphonates
>>3.43E-09
Alkylphosphates,
oforsulphonic
phosphonic
alert
1.23E-07
orfor
phosphonic
acid
genotoxic
Alkylthiophosphates
FALSEacid|H-acceptor-path3-H-acceptor
carcinogenicity
FALSEand Alkylphosphonates
78400 100.0 1543.0 100.0 Non binder, non
Not
cyclic
Active
structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) OP mediated AChE inhibition TRUE 0.7 4.2 FALSE FALSE Active N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.008173 1.71E-04 TRUE FALSE
5089225 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 6.7 0.4 FALSE FALSE N/A N/A
77474 0.0 0.1 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
Reactivity N/A Nonpolar narcosis TRUE 0.0 89.9 TRUE TRUE Active 1 SNVinyl|SNVinyl
No alert
>> found
SNVinyl
FALSE
at a vinylic
No(sp2)
alertcarbon
found
No alert
atom|SNVinyl
found
#####>>No
SNVinyl
alert found
at a vinylic
No alert(sp2)
found
carbon
Noatom
alert >>
found
Vinyl
No alert
typefound
compounds
No alert found
with0.003319
electron withdrawing
3.14E-05 groups
TRUE FALSE
No alert found
No alert found FALSE AN2|AN2 >>
NoMichael-type
alert found
#####
addition,
Quinones
quinoid
(Genotox)|Structural
structures|AN2
AN2|AN2 >> >>Michael-type
alert
Anthrones|Quinones
Michael-type
for genotoxic
addition,
1-phenoxy-benzene|H-acceptor-path3-H-acceptor|Quinones
addition,
carcinogenicity
quinoid
No
quinoid
alert
structures|AN2
structures
found 0.000117
>>
>>Quinones|Non-covalent
Michael-type
2.68E-05 addition,
FALSE interaction|Non-covalent
quinoid
TRUEstructures >> Quinones|Non-covalent
interaction >> DNA intercalation|Non-covalent
interaction|Non-covalent interaction >> DNA intercalation|No
intercalation >>
17418585 180.0 0.1 180.0 Strong binder, OHN/A
group N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Alkylation / arylation based reactivity TRUE 1312.7 0.0 FALSE FALSE N/A N/A
74964 N/A 223.9 223.9 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 6.2 0.5 FALSE FALSE N/A N/A SN2|SN2 >> SN2|SN2
Nucleophilic
>> SN2
substitution
TRUE
reactionSN2|SN2
at
atsp3
sp3carbon
carbon
>>
SN2|SN2
Alkylation
atom|SN2
atom|SN2
>>by
TRUE
SN2
>>
>>
epoxide
Nucleophilic
SN2
atAliphatic
anreaction
metabolically
sp3 Carbon
halogens
substitution
at sp3
SN2|SN2
atom|SN2
formed
carbon
(Genotox)|Structural
at sp3
>>
after
atom
>>
Alkylation
carbon
E2
SN2
>>
Aliphatic
reaction|SN2
Alkyl
at
atom
an
byalert
halides
sp3
epoxide
halogens
>>Aliphatic
for
Alkyl
Carbon
>>
genotoxic
metabolically
halides
Alkylation
halogen
atom
No carcinogenicity
alert
>>byAliphatic
found
formed
epoxide
2.24E-08
after
halides
metabolically
E2 reaction|SN2
1.09E-08
formedFALSE
>>
after
Alkylation
E2 reaction
FALSE
by epoxide
>> Monohaloalkanes|SN2
metabolically formed
>>after
Alkylation,
E2 reaction
nucleophilic
>> Monohaloalkanes|SN2
substitution at sp3-carbon
>> Alkylation,
atom|SN2 nucleop
>> A
79209 250.0 1759.6 250.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 3 (unspecific
Esters reactivity)
Narcosis N/A Ester narcosis FALSE 3.5 0.9 FALSE FALSE N/A N/A No alert found
No alert found FALSE AN2|AN2 >> NoShiff
alertbase
found
#####
formation
Noafter
alertaldehyde
found Norelease|AN2
alert found >> NoShiff
alertbase
found
H-acceptor-path3-H-acceptor
formation after
No alert
aldehyde
found release
4.34E-09 >> Specific
1.45E-07Acetate
FALSE Esters|SN1|SN1
FALSE >> Nucleophilic attack after carbenium ion formation|SN1 >> Nucleophilic attack after carb
107313 115.0 4423.7 115.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotEsters
possible to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 1.9 1.6 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 2.05E-08 5.86E-07 FALSE FALSE
4051632 N/A 0.0 0.0 Strong binder, NH2
N/Agroup N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Alkylation / arylation based reactivity TRUE 1.4 2.1 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
AN2|AN2 >> Michael
0.011053 addition
3.43E-04
to the quinoid
TRUE typeFALSE
structures|AN2 >> Michael addition to the quinoid type structures >> N-Subsituted Aromatic Amines
No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alertaddition
found >>
NoP450
alert found
Mediated
NoActivation
alert found
H-acceptor-path3-H-acceptor
to Quinones
Noand
alert
Quinone-type
found 0.012112
Chemicals|Michael
5.33E-04 TRUE additionFALSE
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols
41484359 57.0 0.0 57.0 Non binder, MW>500
N/A N/A N/A N/A Class 5 (NotPhenols
possible
and
to N/A
Anilines
classify according
N/A to these rules) Polar narcosis FALSE 9.6 0.3 FALSE FALSE N/A N/A
546281 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 8.8 0.3 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert found
No alert found 0.000894 1.43E-06 FALSE TRUE
121142 6.3 2.3 6.3 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Reactive dinitroaromatic group TRUE 3.4 0.9 FALSE FALSE Active N/A No alert found
No alert found FALSE Radical|Radical
SN1|SN1
>> Radical
>>TRUE
Nitrenium
mechanism
Nitro-aromatic
Ion formation|SN1
by ROS
Radical|Radical
(Genotox)|Structural
formation|Radical
>> Nitrenium
>>
Nitro-aromatic
Radical
alert
>>
Ion Radical
formation
formechanism
Nitro-aromatic
genotoxic
mechanism
>> Aromatic
carcinogenicity
by
NoROS
alert
by nitro
ROS
formation|Radical
found
formation
0.000621>> Polynitroarenes|SN1|SN1
1.03E-03
>> RadicalFALSE
mechanismTRUE
by>>
ROS
Nucleophilic
formationattack
>> Polynitroarenes|SN1|SN1
after reduction and nitrenium
>> Nucleophilic
ion formation|SN1
attack after
>> Nucleophilic
reduction andattack
nitrenium
after i
No alert found
No alert found FALSE No alert found
Schiff base formers|Schiff
##### No alert base
found
formers
No alert
>>found
Chemicals
No Activated
alert found
H-acceptor-path3-H-acceptor
by P450 toNo
Glyoxal
alert found
|Schiff 5.8E-08
base formers
1.10E-06
>> Chemicals
FALSEActivated
FALSEby P450 to Glyoxal >> Ethylenediamines (including piperazine)
107153 8.9 87731.7 8.9 Non binder, nonNot
cyclic
Active
structure
N/A N/A N/A Class 5 (NotNarcotic
possibleAmine
to N/A
classify according
N/A to these rules) This chemical may be reactive FALSE 0.1 20.3 TRUE FALSE N/A 1
1139306 N/A 0.4 0.4 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Alkylation / arylation based reactivity TRUE 7.9 0.4 FALSE FALSE N/A N/A SN2|SN2 >> SN2|SN2
Ring opening
>> Epoxides
TRUE
SN2 reaction|SN2
andNo
Related
alert >>
found
Chemicals|SN2
Ring
No alert
opening
found
#####
SN2
>> Epoxides
reaction
Hydrazine>>
and(Genotox)|Structural
Epoxides,
Related
No alert
Chemicals
Aziridines
found alert
Hydrazine
and
>> Epoxides
for
Sulfuranes
genotoxic
H-acceptor-path3-H-acceptor|Hydrazine
carcinogenicity
AN2|AN2 >> Michael
9.37E-05
addition
2.41E-06
to activated
FALSEdoubleTRUE
bonds in heterocyclic ring systems|AN2 >> Michael addition to activated double bonds in heterocyclic
79743 N/A 0.1 0.1 Strong binder, 0.001<RBA<0.1
OH group N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Polar narcosis TRUE 6.4 0.5 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alertaddition
found >>
NoP450
alert found
MediatedNoActivation
alert found
No
to Quinones
alert found
Noand
alert
Quinone-type
found 0.000452
Chemicals|Michael
1.05E-05 FALSE addition >>
TRUE
P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones
431038 N/A 86557.6 86557.6 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 1006.6 0.0 FALSE FALSE N/A 1 Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Direct
No alert
acting
>> Direct
found
Schiff
#####
Acting
base
alpha,beta-unsaturated
Schiff
formers|Schiff
Base Formers|Schiff
No base
alert found
formation
carbonyls
Base
alpha,beta-unsaturated
>>
(Genotox)|Structural
Formers
Direct acting
alpha,beta-unsaturated
>> Direct
Schiff
alert
Acting
No
carbonyls
base
alert
forSchiff
formers
genotoxic
found
carbonyls|H-acceptor-path3-H-acceptor
Base
9.22E-09
>>carcinogenicity
1,2-Dicarbonyls
Formers2.83E-07
>> 1-2-Dicarbonyls
andFALSE
1,3-Dicarbonyls
FALSE
14233375 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Alkylation / arylation based reactivity TRUE 2.5 1.2 FALSE FALSE Active 1 No alert found
No alert found FALSE AN2|AN2 >> SN1|SN1
Michael-type
>>TRUE
Nitrenium
addition,
Quinones
Ion
quinoid
formation|SN1
(Genotox)|Structural
structures|AN2
No alert>>
found
Nitrenium
>>alert
Anthrones|Quinones
Michael-type
Ion
for genotoxic
formation
H-acceptor-path3-H-acceptor|Quinones
addition,
>>
carcinogenicity
Secondary
No
quinoid
alert structures
found
aromatic
0.002871
amine
>> Quinones|Non-covalent
5.79E-05 TRUE interaction|Non-covalent
FALSE interaction >> DNA intercalation|Non-covalent interaction >> DNA intercalation >>
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 9.17E-08 4.02E-07 FALSE FALSE
127684 N/A 2090000.0 2090000.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 10299.1 0.0 FALSE FALSE N/A 1
4151513 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 4 (Compounds
Reactive unspecified
andN/A
groups of compounds
N/A acting by a specificIsocyanate
mechanism)
based reactivity TRUE 0.0 201.9 TRUE TRUE N/A N/A Acylation|Acylation
Acylation|Acylation
>> AcylTRUE
transfer
>> Isocyanates
viaRadical|Radical
nucleophilic
andNo Related
addition
alert
>> Radical
found
Chemicals|Acylation
reaction|Acylation
#####mechanism
No alert found
by
>>>>
ROS
Acyl
Isocyanates
Noformation
transfer
alert found
via
and
(indirect)
nucleophilic
Related
No alert
or direct
Chemicals
found
addition
H-acceptor-path3-H-acceptor
radical
reaction
>>attack
Isocyanates
No alert
>>
onIsocyanates,
DNA|Radical
found 0.000479
Isothiocyanates
>> Radical
1.00E-06
mechanism
FALSE by ROS
TRUEformation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds
No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### Alkylbenzenes
addition >>
No
(Genotox)|Structural
P450
alert found
Mediated
NoActivation
alert for
found
H-acceptor-path3-H-acceptor
genotoxic
to Quinones
carcinogenicity
Noand
alert
Quinone-type
found 1.46E-07
Chemicals|Michael
2.54E-07 FALSEadditionFALSE
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones|SN1|SN1 >
97530 13.0 3.1 13.0 Weak binder, OHN/A
group -10000 LogRP ER Gene (Reporter
Class 2 (less
GenePhenols
inert
Assay)
compounds)
andNarcosis
Anilines N/A Polar narcosis FALSE 0.8 3.6 FALSE FALSE Active 1
298077 48.0 0.1 48.0 Non binder, non
Not
cyclic
Active
structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 1.2 2.5 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### Hydrazine (Genotox)|Structural
No alert found alert
Hydrazine
for genotoxic
H-acceptor-path3-H-acceptor|Hydrazine
carcinogenicity
No alert found 0.000265 1.23E-03 FALSE TRUE
124403 17.0 3310.1 17.0 Non binder, non
Not
cyclic
Active
structure
N/A N/A N/A Class 5 (NotNarcotic
possibleAmine
to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 0.4 7.9 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 2.74E-08 6.85E-08 FALSE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.000409 1.42E-06 FALSE TRUE
38640629 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 0.0 63.7 TRUE FALSE N/A N/A
NucleophilicNo
addition|Nucleophilic
alert found FALSE addition
SN2|SN2
>> Addition
>>
NoDirect
alert
to carbon-hetero
acting
found
#####
epoxides
No double
alert
formed
found
bonds|Nucleophilic
after
No metabolic
alert foundactivation|SN2
addition
No alert>>
found
Addition
H-acceptor-path3-H-acceptor
>> Direct
to acting
carbon-hetero
No alert
epoxides
founddouble
0.000101
formed
bonds
after
2.93E-04
>>
metabolic
Ketones|Schiff
FALSE
activation
base
>>
TRUE
formation|Schiff
Quinoline Derivatives|SN2
base formation
>> SN2
>> Direct
at an activated
acting Schiff
carbon
base
atom|SN2
formers|Schiff
>> SN2 base
at an
formation
activated
>>carbon
Direc
7576650 180.0 0.1 180.0 Non binder, impaired
N/A OH or
N/ANH2 group
N/A N/A Class 2 (less
Reactive
inert compounds)
unspecified
N/A N/A Quinoline reactivity TRUE 2966.1 0.0 FALSE FALSE N/A N/A
Acylation|Acylation
Acylation|Acylation
>> Direct
TRUE
acylation
>> Direct
AN2|AN2
involving
Acylation
>>
a No
leaving
Involving
Michael-type
alert group|Acylation
found
a #####
Leaving
addition
No
group|Acylation
alert
on
>>alpha,
Direct
foundbeta-unsaturated
acylation
No>>alert
Direct
found
involving
Acylation
carbonyl
No
a leaving
alert
Involving
found
compounds|AN2
group
H-acceptor-path3-H-acceptor|Oxolane
a Leaving
>> Anhydrides
No
group
>>
alert
Michael-type
>>found
(sulphur
Acetates
0.000139
analogues
addition
4.22E-07
on
of anhydrides)
alpha, FALSE
beta-unsaturated
TRUE carbonyl compounds >> Four- and Five-Membered Lactones|SN2|SN2 >> Alkylation, ring open
26544387 N/A 0.0 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Acylation based reactivity TRUE 4.6 0.7 FALSE FALSE N/A 1
SN2|SN2 >>
SN2|SN2
Nucleophilic
>> SN2substitution
TRUE
reactionSN2|SN2
at
atsp3
sp3carbon
carbon
>>
NoDNA
atom|SN2
alert
atom|SN2
alkylation|SN2
found
#####
>>
>>Nucleophilic
SN2
No>>
reaction
alert
DNA found
substitution
alkylation
at sp3
No alert
carbon
>>
atfound
Alkylphosphates,
sp3
atom
carbon
>>
No Phosphonates
alert
atom found
Alkylthiophosphates
>>
H-acceptor-path3-H-acceptor
Phosphonates
No alertand
found
Alkylphosphonates
0.000715 1.98E-06 FALSE TRUE
25550985 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) OP mediated AChE inhibition TRUE 0.0 12509.3 TRUE TRUE Active 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.005611 4.37E+05 TRUE FALSE
25619561 N/A N/A 0.0 Non binder, MW>500
Not Active N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) #N/A TRUE 0.0 ########### TRUE TRUE N/A N/A
No alert found
Acylation|Acylation
FALSE>> Direct
No Acylation
alert found
No
Involving
alert found
a #####
LeavingNo
group|Acylation
alert found No>>
alert
Direct
found
Acylation
No alert
Involving
found
H-acceptor-path3-H-acceptor
a LeavingNo
group
alert>>
found
Acetates
0.007866 1.77E-04 TRUE FALSE
7779502 N/A 0.2 0.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Ester narcosis FALSE 7.9 0.4 FALSE FALSE N/A N/A
28645514 N/A 0.2 0.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Ester narcosis FALSE 7.9 0.4 FALSE FALSE N/A N/A No alert found
Acylation|Acylation
FALSE>> Direct
No Acylation
alert found
No
Involving
alert found
a #####
LeavingNo
group|Acylation
alert found No>>
alert
Direct
found
Acylation
No alert
Involving
found
H-acceptor-path3-H-acceptor
a LeavingNo
group
alert>>
found
Acetates
0.007816 1.75E-04 TRUE FALSE

Unclassified
64 │ ENV/JM/MONO(2018)27

PRELIMINARY
PRELIMINARY CLASSIFICATION ADJUSTMENTS RISK CLASSIFICATION OTHER
CLASSIFICATION
AIR- QUATERNA
TERREST
WATER PROTEIN/DNA RY BIOAVAILA
EXPOSURE HAZARD MARGIN OF EXPOSURE RIAL FINAL CLASSIFICATION TRACKING STRUCTURAL VERIFICATION
PARTITION BINDING AMMONIU BILITY
HAZARD
ING M

Critical Quaternar
Critical Ratio of
air half- y Final
Preliminary Emission Rate Critical Terrestri Protein and Low Alternative
Preliminary Hazard Ratio of Critical Emmission to Actual life but ammoniu Exposure Final Hazard Risk Classification Track Use Pattern Flag SMILES OK ?
CAS Exposure @ Default 1 to Actual al HAF DNA Binder Bioavalibil Final Risk Classification Risk Adjustment Outcome Track Use Pattern Flags (UVCBs)
SMILES
Classification Emission (margin of exposure) low m Classificatio Classification Adjustment Rationale (UVCBs)
Classification kg/hr rate Emissio is Low ? ? ity ?
LogKaw compoun n
(kt/yr) n High ?
? d?

110009 1 1 321760.2 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
98544 1 1 3498.2 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A

149304 1 3 13858.0 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A

2492264 1 3 659.9 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A

139071 1 3 630.2 10,000 - 100,000 TRUE FALSE TRUE FALSE TRUE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
29761215 2 2 318.4 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 2 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
79436 1 1 11971.9 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

140669 2 3 51.8 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 3 high (mostly near field risk) N/A N/A N/A N/A N/A N/A

123546 1 1 96447.4 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
118569 1 3 41.0 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A
2082793 3 1 0.3 1 - 10 FALSE FALSE TRUE FALSE FALSE TRUE 3 1 low (up to far field) N/A N/A N/A N/A
25103586 1 2 91.9 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A
78671 2 1 12585.9 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 2 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
139082 1 3 86.6 10,000 - 100,000 TRUE FALSE TRUE FALSE TRUE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
112492 1 1 1005525.7 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

60242 1 1 1019789.4 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
64197 3 3 102495.4 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
95318 1 2 191.1 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A Possible substitute for substances
ERC classified
having a higher
this substance
potentialas
forN/A
having
risk low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs
67561 3 1 618461.1 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A

32072961 3 3 31.8 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
25155231 1 2 19.7 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
124414 1 1 618461.1 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
64186 3 1 99622.1 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
ERC classified this substance as having low risk based on current use patterns; however, given the possible endocrine disrupting p
596032 1 3 90.9 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) N/A N/A Low current exposure, but possible endocrine disrupting properties
N/A due to binding
N/A to the estrogen receptor (ER)
96764 1 3 57.4 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A

128392 1 2 102.9 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 moderate (mostly near field)
local RQ >10 moderate (mostly near field) N/A N/A N/A N/A

120401 1 1 32130.1 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

28777982 3 3 74.7 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
43048084 1 2 67.9 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
112607 1 1 1814798.3 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
94109098 1 1 705.5 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE TRUE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
142789 1 1 46487.6 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
108101 1 1 424307.5 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
2627954 1 2 552.8 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
76039 1 2 386.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
67633572 1 2 46.4 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
124301 1 2 11.8 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 moderate (mostly near field)
local RQ >10 moderate (mostly near field) N/A N/A N/A N/A
19720457 1 3 0.7 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
108918 1 1 54794.5 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A
141537 3 1 209769.7 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
75003 3 1 316286.5 1,000,000 - 10,000,000 TRUE FALSE TRUE TRUE FALSE FALSE 3 2 moderate (up to far field) N/A N/A N/A N/A
68425616 1 3 2.2 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A

78400 1 1 2554573.1 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
5089225 1 3 0.9 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
77474 1 3 2.6 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
17418585 1 3 75.1 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
74964 1 1 390715.7 10,000,000 - 100,000,000 TRUE FALSE TRUE TRUE FALSE FALSE 1 2 low (mostly near field) N/A N/A Low current exposure, but high
ERCpotential
classified
for reactivity
this substance
with biological
as N/A
havingtissues
low risk N/A
based on current use patterns; however, given the high potential for reactivity of the
79209 1 1 2017462.7 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
107313 1 1 428332.5 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
4051632 1 3 0.5 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s

41484359 2 1 0.7 10 - 100 FALSE FALSE TRUE FALSE FALSE TRUE 2 1 low (mostly near field) N/A N/A N/A N/A
546281 1 2 9.8 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
121142 2 2 14.1 100 - 1,000 FALSE FALSE FALSE FALSE FALSE FALSE 2 2 moderate (mostly near field) N/A N/A Moderate potential for risk; member
ERC classified
of a substance
this substance
group that
as N/A
having
was nota prioritized
moderateN/A for
potential
assessment
for risk;athowever,
this timeits chemical group was not prioritized for assessme

107153 1 1 150943.5 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A
1139306 1 2 93.5 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
79743 1 3 19.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
431038 1 1 949783.7 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
14233375 1 3 3.1 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
Possible substitute for substances having a higher potential for risk
127684 2 1 95562.6 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 2 1 low (mostly near field) N/A N/A ERC classified this substance as N/A
having low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs
4151513 1 3 18.3 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERC
hazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s

97530 1 1 59985.7 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
298077 1 2 33.0 1,000 - 10,000 FALSE FALSE FALSE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A Possible substitute for substances
ERC classified
having a higher
this substance
potentialas
forN/A
having
risk low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs
124403 1 1 319174.8 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Possible substitute for substances
ERC classified
having a higher
this substance
potentialas
forN/A
having
risk low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs

38640629 1 2 21.4 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A

7576650 1 2 86.7 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A

26544387 1 2 63.1 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
Moderate potential for risk; member of a substance group that was not prioritized for assessment at this time
25550985 1 3 12.3 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A ERC classified this substance as N/A
having a moderate
N/A potential for risk; however, its chemical group was not prioritized for assessme

25619561 2 3 1.6 10 - 100 FALSE FALSE FALSE FALSE FALSE FALSE 2 3 high (mostly near field risk) N/A N/A N/A N/A N/A N/A

7779502 1 3 1.1 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
28645514 1 3 1.1 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

Unclassified
ENV/JM/MONO(2018)27 │ 65

CHEMICAL IDENTITY EXPOSURE FATE

SUBSTANCE AND GROUPING FOR CMP PERSISTENCE EMISSION RATE (EA) PHYSICO-CHEMCIAL PROPERTIES BIOACCUMULATION

ACD Empirical
Critically Annual Empirical
Selected Medi Selec Water Model Empirical Selected Half-Life 1
Molecular Overall Long Critically WWTP tonnage after Large Moderate Low ACD Water Sol. Water Sol. Selected Half-life 1
Air Half Annual Tonnage Empirical an ted Sol. SRC LogK BCF 5% BCF 5% BCF 5% kg
CAS CMP Phase 3 Group Substance Name SMILES Weight Persistence Overall Long Half Removal WWTP value for value for value for @ pH 7 REACH Water Sol kg Fish
life (kilotonnes) LogKow Log LogK Databas aw Lipid Fish Lipid Fish Lipid Fish Mammal
(g/mol) (hours) Persisten Life in Air (%) Removal tonnage tonnage tonnage (mg/L) Database (mg/L) (days)
(hours) D@ ow e (L/kg) (L/kg) (L/kg) (days)
ce (kilotonnes) (mg/L)
pH 7 (mg/L)

5718263 Pigments and Dyes 1H-Indole-5-carboxylic acid, 2-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)ethylidene]-2,3-dihydro-1,3,3-trimethyl-,


COC(=O)c1ccc2c(c1)C(C)(C)C(=CC=C1C(=NN(C1=O)c1ccccc1)C)N2C
415.5 19,079 TRUE 3.5
methyl
FALSE
ester 83.2 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 3.6 3.6 1.8 N/A N/A 1.8 -10.3 40453.5 N/A 40453.5 43.7 33.2

95556 Aromatic Amines Phenol, 2-amino- Nc1ccccc1O 109.1 796 FALSE 3.5 FALSE 61.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE 0.6 0.7 0.6 8157.0 N/A N/A 8157.0 -8.1 1.2 N/A 1.2 0.2 1.4
36443682 Hindered phenols Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl)
O=C(CCc1cc(c(c(c1)C)O)C(C)(C)C)OCCOCCOCCOC(=O)CCc2cc(c(c(c2)C(C)(C)C)O)C
586.8 7,126
ester TRUE 3.4 FALSE 80.7 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 6.6 6.6 0.1 N/A N/A 0.1 N/A 517.6 12.0 12.0 N/A N/A
120241 Eugenol and Isoeugenol derivatives
Benzeneacetic acid, 2-methoxy-4-(1-propenyl)phenyl ester CC=Cc1ccc(c(c1)OC)OC(=O)Cc1ccccc1
282.3 754 FALSE 3.4 FALSE 52.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 3.9 3.9 2.1 N/A N/A 2.1 -5.0 2416.4 N/A 2416.4 0.4 86.8

101144 Aromatic Amines Benzenamine, 4,4’-methylenebis[2-chloro- Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl


267.0 N/A N/A 3.3 FALSE 0.0 0.1 - 1 0.1 - 1 TRUE FALSE FALSE N/A 3.7 3.7 10.2 N/A N/A 10.2 -8.9 199.0 398.0 398.0 0.4 0.4

126136 INDIVIDUAL - α-D-Glucopyranoside,


α-D-Glucopyranoside,
6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-β-D-fructofuranosyl,
6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-β-D-fructofuranosyl,
6-acetate 2,3,4-tris(2-methylpropanoate)
846.96-acetate 2,3,4-tris(2-methylpropanoate)
CC(=O)OCC1OC(OC2(COC(=O)C(C)C)OC(C(C2OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C)C(C(C1OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
651 FALSE 3.3 FALSE 69.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 7.3 7.3 2.6 N/A N/A 2.6 -24.8 5083.7 N/A 5083.7 0.0 0.8

37609259 Musks (Macro/Poly cyclic) 5-Cyclohexadecen-1-one O=C1CCCCCCCCCCC=CCCC1


236.4 3,927 TRUE 3.2 FALSE 79.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.2 5.2 24.2 N/A N/A 24.2 -1.5 22552.0 N/A 22552.0 0.5 707.4

95330 Benzotriazoles & benzothiazoles


2-Benzothiazolesulfenamide, N-cyclohexyl- N(c(c(S1)ccc2)c2)=C1SNC(CCCC3)C3
264.4 1,423 FALSE 3.2 FALSE 18.8 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.2 4.2 36.5 N/A N/A 36.5 N/A 90.4 N/A 90.4 N/A N/A
301020 Fatty amides 9-Octadecenamide, (Z)- CCCCCCCCC=CCCCCCCCC(=O)N
281.5 1,481 TRUE 3.2 FALSE 85.5 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 6.8 6.8 1.0 N/A N/A 1.0 -4.4 40198.3 N/A 40198.3 0.6 163.2
542461 Musks (Macro/Poly cyclic) 9-Cycloheptadecen-1-one, (Z)- O=C1CCCCCCCC=CCCCCCCC1
250.4 5,264 TRUE 3.2 FALSE 82.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.8 5.8 8.1 N/A N/A 8.1 -1.4 37759.1 N/A 19796.3 0.5 1023.9
103833 Aliphatic amines Benzenemethanamine, N,N-dimethyl- CN(Cc1ccccc1)C135.2 1,278 FALSE 3.1 FALSE 17.3 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 2.0 0.0 2.0 925117.3 N/A N/A 925117.3 -3.9 5.8 25.4 25.4 1.5 7.6

100005 Nitrobenzenes Benzene, 1-chloro-4-nitro- Clc1ccc(cc1)N(=O)=O


157.6 2,209 TRUE 1497.4 TRUE 14.1 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 2.4 2.5 2.4 321.7 N/A N/A 321.7 -3.7 11.1 112.2 112.2 6.9 24.9

4174098 Heterocycles 3H-Pyrazol-3-one, 2,4-dihydro-4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-5-methyl-2-phenyl-


CC1=NN(C(=O)C1=Cc1c(C)nn(c1O)c1ccccc1)c1ccccc1
358.4 2,170 TRUE 3.1 FALSE 35.7 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 2.8 2.8 6.6 N/A N/A 6.6 -16.5 8057.0 N/A 8057.0 17.7 18.6

53980884 Fatty acids and salts 2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl- CCCCCCC1C=CC(C(C1)C(=O)O)CCCCCCCC(=O)O
352.5 193 FALSE 3.1 FALSE 83.2 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 2.0 2.0 19225.1 N/A N/A 19225.1 -8.0 32210.4 N/A 32210.4 0.1 144.4

77098 Furan and derivatives 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)- Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O


318.3 813 FALSE 3.1 FALSE 15.1 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 2.4 3.1 2.4 119.0 N/A N/A 119.0 -13.4 59.5 N/A 59.5 2.6 13.1

120116 Eugenol and Isoeugenol derivatives


Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propenyl)- CC=Cc1ccc(c(c1)OC)OCc1ccccc1
254.3 851 FALSE 3.0 FALSE 51.1 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.1 4.1 3.5 N/A N/A 3.5 -4.3 2260.1 N/A 2260.1 1.4 210.5
112845 Fatty amides 13-Docosenamide, (Z)- CCCCCCCCC=CCCCCCCCCCCCC(=O)N
337.6 2,067 TRUE 3.0 FALSE 84.0 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A 8.2 8.2 0.2 N/A N/A 0.2 -3.9 5920.0 N/A 5920.0 0.6 516.0
5064313 INDIVIDUAL - Nitrilotriacetic acid
Glycine,
trisodium
N,N-bis(carboxymethyl)-,
salt trisodium salt OC(=O)CN(CC(=O)O)CC(=O)O
191.1 198 FALSE 2.9 FALSE 82.7 0.1 - 1 0.1 - 1 TRUE FALSE FALSE N/A -5.9 -5.9 1000112.5 N/A N/A 1000112.5 -14.3 1.0 N/A 1.0 0.1 0.8

100403 INDIVIDUAL - Cyclohexene, 4-ethenyl-


Cyclohexene, 4-ethenyl- C=CC1CCC=CC1
108.2 137 FALSE 2.9 FALSE 27.3 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 3.9 3.3 3.9 56.8 N/A N/A 56.8 0.3 53.7 254.8 254.8 0.8 29.3

80568 Terpenes & Terpenoids Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl- CC1=CCC2CC1C2(C)C


136.2 529 FALSE 2.8 FALSE 30.6 1 - 10 1 - 10 TRUE FALSE FALSE 4.8 4.1 4.8 71.5 N/A N/A 71.5 1.1 3293.5 N/A 3293.5 2.0 249.7

28984692 Heterocycles 4,4(5H)-Oxazoledimethanol, 2-(heptadecenyl)- CCCCCCCCC=CCCCCCCCC1=NC(CO1)(CO)CO


367.6 414 FALSE 2.8 FALSE 88.9 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 6.0 6.0 0.9 N/A N/A 0.9 -6.6 21172.2 N/A 21172.2 1.2 151.1

111422 Alkanolamines Ethanol, 2,2’-iminobis- OCCNCCO 105.1 145 FALSE 2.8 FALSE 82.7 1 - 10 0.1 - 1 TRUE FALSE FALSE -1.4 -3.1 -1.4 999885.2 N/A N/A 999885.2 -8.8 1.0 N/A 1.0 1.0 0.8
470406 Terpenes & Terpenoids Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, [1aS-(1aα,4aβ,8aR)]-
CC1=CCC2(C3(C1C3)C(C)(C)CCC2)C
204.4 20,668 TRUE 2.8 FALSE 75.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 6.1 6.1 0.4 N/A N/A 0.4 0.9 32671.6 N/A 32671.6 4.2 502.9

1533455 Stilbenes Benzoxazole, 2,2’-(1,2-ethenediyldi-4,1-phenylene)bis- c1ccc2c(c1)oc(n2)c1ccc(cc1)C=Cc1ccc(cc1)c1nc2c(o1)cccc2


414.5 16,015 TRUE 2.7 FALSE 83.9 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 6.5 6.5 0.0 N/A N/A 0.0 -12.3 20228.5 N/A 20228.5 3.8 7325.9
3846717 Benzotriazoles & benzothiazoles
Phenol, 2-(2H-benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)- N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A
101371 Cyanurates 1,3,5-Triazine, 2,4,6-tris(2-propenyloxy)- C=CCOc1nc(OCC=C)nc(n1)OCC=C
74.1 487 FALSE 2.7 FALSE 43.1 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 2.2 2.2 1847.8 N/A N/A 1847.8 -4.8 8391.5 N/A 8391.5 2.9 84.4

469614 Terpenes & Terpenoids 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3α,3aβ,7β,8aα)]-


CC1=CCC23CC1C(C)(C)C2CCC3C
204.4 12,973 TRUE 2.7 FALSE 76.7 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE N/A 5.9 5.9 58.9 N/A N/A 58.9 0.9 19935.8 N/A 19935.8 2.3 720.5

639996 Terpenes & Terpenoids Cyclohexanemethanol, 4-ethenyl-α,α,4-trimethyl-3-(1-methylethenyl)-,C=CC1(C)CCC(CC1C(=C)C)C(O)(C)C


[1R-(1α,3α,4β)]- 222.4 7,803 TRUE 2.6 FALSE 76.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.5 4.5 7.5 N/A N/A 7.5 -2.8 14145.8 N/A 14145.8 0.1 225.2

78422 Flame Retardants Phosphoric acid, tris(2-ethylhexyl) ester CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC


434.7 1,475 TRUE 2.6 FALSE 84.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 9.0 9.0 0.1 N/A N/A 0.1 -5.5 1.0 22.0 22.0 10.4 38.6
2478208 Pigments and Dyes 1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-amino-2-(2,4-dimethylphenyl)-
Cc1ccc(c(c1)C)n1c(=O)c2cccc3c2c(c1=O)ccc3N
316.4 3,559 TRUE 2.6 FALSE 5.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 2.9 2.9 3.6 N/A N/A 3.6 -10.0 19.0 N/A 19.0 5.1 39.6
27193868 INDIVIDUAL - Dodecylphenol Phenol, dodecyl- CCCCCCCCCCCCc1cccc(c1)O
262.4 657 FALSE 2.6 FALSE 82.2 < 0.0000001 < 0.0000001 FALSE FALSE TRUE N/A 7.6 7.6 0.1 N/A N/A 0.1 -3.2 21172.2 N/A 21172.2 0.7 239.5

100378 Alkanolamines Ethanol, 2-(diethylamino)- OCCN(CC)CC 117.2 604 FALSE 2.6 FALSE 82.8 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A -2.0 -2.0 999973.5 N/A N/A 999973.5 -6.9 1.0 7.8 7.8 1.5 1.5

112696 Aliphatic amines 1-Hexadecanamine, N,N-dimethyl- CCCCCCCCCCCCCCCCN(C)C


269.5 2,531 TRUE 2.6 FALSE 77.6 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 5.2 5.2 35.5 N/A N/A 35.5 -1.0 22398.3 N/A 22398.3 1.3 266.2

21564170 Benzotriazoles & benzothiazoles


Thiocyanic acid, (2-benzothiazolylthio)methyl ester N#CSCSc1nc2c(s1)cccc2
238.3 1,275 FALSE 2.5 FALSE 17.2 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE 3.3 2.9 3.3 168.7 N/A N/A 168.7 -9.6 11.0 292.6 292.6 12.2 7.4
66072386 Epoxides & glycidyl ethers Oxirane, 2,2’,2’’-[methylidynetris(phenyleneoxymethylene)]tris- c1ccc(c(c1)OCC(COc1ccccc1C1CO1)COc1ccccc1C1CO1)C1CO1
460.5 7,331 TRUE 2.5 FALSE 51.0 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 3.3 3.3 20.6 N/A N/A 20.6 -13.5 2700.2 N/A 2700.2 57.5 30.7
13680358 Aromatic Amines Benzenamine, 4,4’-methylenebis[2,6-diethyl- CCc1cc(Cc2cc(CC)c(c(c2)CC)N)cc(c1N)CC
310.5 8,987 TRUE 2.5 FALSE 38.6 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.5 4.5 130.4 N/A N/A 130.4 -7.9 38357.6 N/A 38357.6 31.2 26.6
98000 Furan and derivatives 2-Furanmethanol OCc1ccco1 98.1 359 FALSE 2.5 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 0.3 0.2 0.3 27648.3 N/A N/A 27648.3 -5.5 1.0 N/A 1.0 0.8 2.9
65113997 Terpenes & Terpenoids 3-Cyclopentene-1-butanol, α,β,2,2,3-pentamethyl- CC(C(CCC1CC=C(C1(C)C)C)C)O
210.4 2,156 TRUE 2.4 FALSE 68.1 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE N/A 4.5 4.5 39.2 N/A N/A 39.2 -2.7 6553.1 N/A 6553.1 2.6 114.4

24448202 Acrylates/methylacrylates 2-Propenoic acid, 2-methyl-, (1-methylethylidene)bis(4,1-phenyleneoxy-2,1-ethanediyl)


O=C(C(=C)C)OCCOc1ccc(cc1)C(c1ccc(cc1)OCCOC(=O)C(=C)C)(C)C
452.6
ester 2,957 TRUE 2.4 FALSE 83.4 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 6.4 6.4 0.2 N/A N/A 0.2 -9.1 40284.6 N/A 40284.6 1.3 72.0

112903 Aliphatic amines 9-Octadecen-1-amine, (Z)- CCCCCCCCC=CCCCCCCCCN


267.5 753 FALSE 2.4 FALSE 87.5 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 4.0 4.0 374.1 N/A N/A 374.1 -1.5 20228.5 N/A 20228.5 1.2 1129.0

29350730 Terpenes & Terpenoids Naphthalene, decahydro-1,6-dimethyl-4-(1-methylethyl)-, [1S-(1α,4α,4aα,6α,8aβ)]-, didehydro


206.4 deriv.
CC1CCC2C(C1)C(CC=C2C)C(C)C 3,658 TRUE 2.4 FALSE 77.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 6.2 6.2 1.1 N/A N/A 1.1 1.3 36861.9 N/A 36861.9 2.3 2002.4

102716 Alkanolamines Ethanol, 2,2’,2’’-nitrilotris- OCCN(CCO)CCO344.9 242 FALSE 2.3 FALSE 82.7 1 - 10 0.1 - 1 TRUE FALSE FALSE -1.0 -2.0 -1.0 1000079.7 N/A N/A 1000079.7 -10.5 1.0 3.9 3.9 0.6 0.8
68966381 Alkyl imidazolines and salts 1H-Imidazole-1-ethanol, 4,5-dihydro-2-isoheptadecyl- OCCN1CCN=C1CCCCCCCCCCCCCCC(C)C
352.6 1,849 TRUE 2.3 FALSE 81.8 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.2 5.2 126.4 N/A N/A 126.4 -6.6 16790.9 N/A 16790.9 0.8 270.0

471534 Terpenes & Terpenoids Olean-12-en-29-oic acid, 3-hydroxy-11-oxo, (3β,20β) O=C1C=C2C3CC(C)(CCC3(C)CCC2(C2(C1C1(C)CCC(C(C1CC2)(C)C)O)C)C)C(=O)O


470.7 7,677 TRUE 2.3 FALSE 3.4 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.2 4.2 9.8 N/A N/A 9.8 -11.1 1.0 N/A 1.0 1.3 951.8

4572092 Terpenes & Terpenoids Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3β,20β)-, compd. withO=C1C=C2C3CC(C)(CCC3(C)CCC2(C2(C1C1(C)CCC(C(C1CC2)(C)C)O)C)C)C(=O)O
(2,5-dioxo-4-imidazolidinyl)urea
470.7 (1:1)
7,677 TRUE 2.3 FALSE 3.4 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.2 4.2 9.8 N/A N/A 9.8 -11.1 36071.8 N/A 36071.8 1.3 951.8

31135576 Alkyl imidazolines and salts 1H-Benzimidazolesulfonic acid, 2-heptadecyl-1-[(sulfophenyl)methyl]-,


CCCCCCCCCCCCCCCCCc1nc2c(n1Cc1cc(cc(c1)S(=O)(=O)O)S(=O)(=O)O)cccc2
disodium salt 606.8 4,892 TRUE 2.3 FALSE 68.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 3.2 3.2 2.6 N/A N/A 2.6 -15.2 7422.5 N/A 7422.5 8.6 224.3

26266773 Resins & rosins 1-Phenanthrenemethanol, dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-


OCC1(C)CCCC2(C1CCC1=CC(CCC21)C(C)C)C
290.5 9,848 TRUE 2.3 FALSE 82.6 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 6.5 6.5 0.6 N/A N/A 0.6 -2.7 37966.0 N/A 37966.0 4.2 699.2

4979322 Benzotriazoles & benzothiazoles


2-Benzothiazolesulfenamide, N,N-dicyclohexyl- C1CCC(CC1)N(C1CCCCC1)Sc1nc2c(s1)cccc2
346.6 870 FALSE 2.3 FALSE 44.6 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE 4.8 6.1 4.8 1.1 N/A N/A 1.1 -7.0 26996.0 1140.0 1140.0 3.6 62.5

78217 Quaternary ammonium compounds


Morpholinium, 4-ethyl-4-hexadecyl-, ethyl sulfate CCCCCCCCCCCCCCCC[N+]1(CC)CCOCC1
341.6 4,628 TRUE 2.3 FALSE 83.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 2.8 2.8 0.1 N/A N/A 0.1 -11.2 34190.8 N/A 34190.8 N/A 562.2
134098 Aromatic Amines Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 2-aminobenzoate CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C
275.4 1,551 TRUE 2.2 FALSE 42.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.5 5.5 0.5 N/A N/A 0.5 -5.5 37096.4 N/A 37096.4 0.8 77.2

80584903 Benzotriazoles & benzothiazoles


1H-Benzotriazole-1-methanamine, N,N-bis(2-ethylhexyl)-4-methyl- CCCCC(CN(Cn1nnc2c1cccc2C)CC(CCCC)CC)CC
386.6 9,017 TRUE 2.2 FALSE 83.9 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 7.5 7.5 0.6 N/A N/A 0.6 -5.4 17600.2 N/A 17600.2 8.6 555.0
80595740 Benzotriazoles & benzothiazoles
1H-Benzotriazole-1-methanamine, N,N-bis(2-ethylhexyl)-5-methyl- CCCCC(CN(Cn1nnc2c1ccc(c2)C)CC(CCCC)CC)CC
386.6 9,017 TRUE 2.2 FALSE 83.9 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 7.5 7.5 0.6 N/A N/A 0.6 -5.4 17600.2 N/A 17600.2 4.1 555.0
94270867 Benzotriazoles & benzothiazoles
1H-Benzotriazole-1-methanamine, N,N-bis(2-ethylhexyl)-ar-methyl- CCCCC(CN(Cn1nnc2c1cc(C)cc2)CC(CCCC)CC)CC
386.6 9,017 TRUE 2.2 FALSE 83.9 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 7.5 7.5 0.6 N/A N/A 0.6 -5.4 17600.2 N/A 17600.2 4.1 555.0
101962 Aromatic Amines 1,4-Benzenediamine, N,N’-bis(1-methylpropyl)- CCC(Nc1ccc(cc1)NC(CC)C)C
215.9 2,371 TRUE 2.2 FALSE 16.8 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A 1.9 1.9 15492.5 N/A N/A 15492.5 -6.1 161.9 N/A 161.9 7.5 20.9
632519 Arenes Benzene, 1,1’,1’’,1’’’-(1,2-ethenediylidene)tetrakis- c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
332.5 1,549 TRUE 2.2 FALSE 82.9 0.00001 - 0.0001 0.000001 - 0.00001
FALSE FALSE TRUE N/A 7.3 7.3 0.0 N/A N/A 0.0 -5.0 39943.5 N/A 39943.5 8.0 334.4
514512 Terpenes & Terpenoids 4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-,CC1CCC2=C1CC1CCC2(C1(C)C)C
[1S-(1α,4α,7α)]- 204.4 14,175 TRUE 2.2 FALSE 72.0 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.5 5.5 6.8 N/A N/A 6.8 1.0 24244.2 N/A 24244.2 1.1 703.8
77736 INDIVIDUAL - 4,7-Methano-1H-indene,
4,7-Methano-1H-indene,
3a,4,7,7a-tetrahydro-
3a,4,7,7a-tetrahydro- C1=CC2C(C1)C1C=CC2C1
132.2 268 FALSE 2.2 FALSE 19.7 10 - 100 10 - 100 TRUE FALSE FALSE N/A 3.0 3.0 98.0 N/A N/A 98.0 0.4 74.6 678.9 678.9 0.0 236.9
118967 Nitrobenzenes Benzene, 2-methyl-1,3,5-trinitro- O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C
227.1 6,576 TRUE 1865.8 TRUE 4.6 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 1.6 1.8 1.6 140.1 N/A 115 115.0 -6.1 3.0 338.0 338.0 2.3 7.9
489849 Terpenes & Terpenoids Azulene, 1,4-dimethyl-7-(1-methylethyl)- CC(c1ccc(c2c(c1)c(C)cc2)C)C
198.3 2,704 TRUE 2.2 FALSE 76.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.1 5.1 2.4 N/A N/A 2.4 -1.3 26306.2 N/A 26306.2 3.6 902.3

489407 Terpenes & Terpenoids 1H-Cycloprop[e]azulene, 1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-, [1aR-(1aα,4α,4aβ,7bα)]-


CC1CCC2C(C3=C(CCC13)C)C2(C)C
204.4 16,651 TRUE 2.1 FALSE 76.3 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 6.3 6.3 1.2 N/A N/A 1.2 1.0 34481.8 N/A 34481.8 1.1 1284.4

Unclassified
66 │ ENV/JM/MONO(2018)27

HAZARD
FOODWEB HAZARD ASSESSMENT FACTOR
AQUATIC TOXICITY ENDOCRINE EFFECTS MODE OF ACTION (MoA) CRITICAL BODY RESIDUE (fish) BIOACTIVITY CHEMCIAL REACTIVITY
(HAF)

USFD
MoA Critical Fish in vivo
Empiri USFD A Unspecifi Carcinogenic in vitro
OASIS USFDA by Body Toxicity Ratio TOX21 Protein DNA DNA alerts for mutagenic Chromosom Water
cal Selected Fish A EDC EDC MoA by USEPA ed Toxicity Ratio Toxicity TOXCAST Protein DNA Is DNA ity (genotox mutagenic RAIDAR RAIDAR Water
Model Fish LC50 Estrogen Androg EDC MoA by USEP Residue >10 and 2014 binding by Is protein binding by AMES, MN and ity al aberration HAF is
CAS Fish LC50 Databa Datab Verharr MOATox by MoA by ASTER Reactivity (CBRnarcosis / Ratio >10 2014 binding by binding by Binder and ity (Ames HAF HAF HAF is
(mg/L) Binding en Database OASIS A Associated Reactive MoA (1=bioactiv OASIS Binder ? OASIS CA by OASIS (Micronucl by OASIS Moderate
LC50 (mg/L) se ase Class Grouping by OASIS CBRfishLC50) ? (bioactivity) OECD OECD ? nongenotox) test) alerts (Water) (Soil) High ?
Binding Assay MOAT with LC50 ? e) v1.3 v.1.3 v.1.3 eus) alerts v1.1 ?
(mg/L) Value Endpo MoA ? alerts by ISS by ISS
ox (mmol/kg) by ISS
int

Michael Addition|Michael
Acylation|Acylation
Addition
TRUE>> Direct
>> No
Michael
Acylation
alert found
addition
No
Involving
alert
onfound
conjugated
a #####
Leavingalpha,beta-unsaturated
systems
group|Acylation
with electron
No>>
alert
Direct
withdrawing
found
carbonyls
Acylation
alpha,beta-unsaturated
(Genotox)|Hydrazine
group|Michael
Involving
alpha,beta-unsaturated
a Leaving
Addition
(Genotox)|Structural
AN2|AN2
carbonyls|Hydrazine
group
>> Michael
>>>>Acetates
carbonyls|H-acceptor-path3-H-acceptor|Hydrazine
Michael
0.003823
addition
alert
addition
on
for
1.29E-04
conjugated
genotoxic
to activated
TRUE
carcinogenicity
systems
double
with
FALSE
bonds
electron
in heterocyclic
withdrawingring
group
systems|AN2
>> alpha,beta-Carbonyl
>> Michael addition
compounds
to activated
with polarized
double bonds
doubleinbonds
heterocyclic
|Schi
5718263 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Ester narcosis TRUE 2.5 1.2 FALSE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Nitrenium
Primary
Ion formation|SN1
aromatic
No amine,hydroxyl
alert>>
found
Nitrenium
Primary
amine
Ion formation
and
aromatic
H-acceptor-path3-H-acceptor|Primary
its derived
>>
amine,hydroxyl
Primary
AN2|AN2
esters
aromatic
(Genotox)|Structural
>>
amine
Michael
amine
1.1E-07
and its
addition
derived
4.41E-07
aromatic
alert
to esters
for
the genotoxic
amine,
quinoid
FALSE hydroxyl
type
carcinogenicity
FALSE
structures|AN2
amine and its
>>derived
Michaelesters
addition to the quinoid type structures >> Substituted Anilines
95556 0.0 129.1 0.0 Weak binder, NH2 N/A
group|Weak
N/A binder,
N/A OH group
N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Polar narcosis TRUE 0.0 8540.8 TRUE TRUE N/A 1
36443682 N/A 0.0 0.0 Non binder, MW>500
N/A N/A N/A N/A Class 5 (NotPhenols
possible
and
to N/A
Anilines
classify according
N/A to these rules) Polar narcosis FALSE 0.0 24448.3 TRUE FALSE N/A N/A No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alert
addition
found >>
NoP450
alert found
MediatedNoActivation
alert found
H-acceptor-path3-H-acceptor
to Quinones
Noand
alert
Quinone-type
found 0.006142
Chemicals|Michael
1.52E-04 TRUE additionFALSE
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols
120241 N/A 0.9 0.9 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Esters reactivity)
N/A N/A Ester narcosis FALSE 7.6 0.4 FALSE FALSE N/A N/A No alert found
Acylation|Acylation
FALSE>> Direct
No Acylation
alert found
Michael
Involving
addition|Michael
a #####
LeavingNo
group|Acylation
alert
addition
found >>
No>>
P450
alert
Direct
found
Mediated
Acylation
NoActivation
alert
Involving
found
H-acceptor-path3-H-acceptor
toaQuinones
LeavingNo
group
and
alert
Quinone-type
>>found
Acetates
5.63E-06
Chemicals|Michael
2.44E-07 FALSEadditionFALSE
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
No alert found
No alert found FALSE Radical|Radical
No alert
>> Radical
found
#####mechanism
No alert found
by ROS
Noformation|Radical
alert found No alert
>> Radical
found
No alert
mechanism
found
No alert
by ROS
found
formation
2.11E-06>> Polynitroarenes|SN1|SN1
N/A FALSE FALSE >> Nucleophilic attack after reduction and nitrenium ion formation|SN1 >> Nucleophilic attack after
101144 N/A 3.6 3.6 Strong binder, NH2
N/Agroup N/A N/A N/A Class 2 (less
Phenols
inert compounds)
and N/A
Anilines N/A Polar narcosis FALSE 5.4 0.6 FALSE FALSE N/A N/A
No alert found
Acylation|Acylation
FALSE>> Direct
AN2|AN2
Acylation
>>
NoInvolving
Shiff
alertbase
found
a #####
Leaving
formation
No
group|Acylation
after
alertaldehyde
found AN2|AN2
>>
release|AN2
Direct
>>Acylation
Shiff
>>Nobase
Shiff
alert
Involving
formation
base
found
H-acceptor-path3-H-acceptor|Oxolane
formation
a Leaving
after aldehyde
after
No
group
alert
aldehyde
>>
found
release|AN2
Acetates|SN2|SN2
release
1.92E-06
>>
>>Shiff
Specific
5.59E-08
base
>> SN2
Acetate
formation
FALSE
reaction
Esters|SN1|SN1
after
atFALSE
sp3
aldehyde
carbon>>
release
atom|SN2
Nucleophilic
>> Specific
>> SN2
attack
reaction
Acetate
after carbenium
Esters|SN1|SN1
at sp3 carbon
ion formation|SN1
atom
>> >>
Nucleophilic
Allyl acetates
>> Nucleophilic
attack
andafter
related
attack
carbenium
chemicals
after ion
carb
fo
126136 1.8 1.3 1.8 Non binder, MW>500
N/A N/A N/A N/A Class 5 (NotEsters
possible to N/A
classify according
N/A to these rules) Diester toxicity FALSE 10.9 0.3 FALSE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.000503 1.70E-06 FALSE TRUE
37609259 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 8.8 0.3 FALSE FALSE N/A 1
SN2|SN2 >>
NoNucleophilic
alert found substitution
FALSE No
on heteroarene
alert found
No alert
sulfenamides|SN2
found
##### No alert
>> Nucleophilic
found No alert
substitution
found onNoheteroarene
alert found
H-acceptor-path3-H-acceptor
sulfenamides
No alert
>>found
Heteroarene
1.78E-06sulfenamides
6.41E-07 FALSE FALSE
95330 N/A 13.2 13.2 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 4.5 0.7 FALSE FALSE N/A N/A
301020 N/A 0.0 0.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 3.1 1.0 FALSE FALSE N/A 1 No alert found
No alert found FALSE SN2|SN2 >> No
DNA
alertalkylation|SN2
found
##### Structural
>> DNAalert
alkylation
No
for nongenotoxic
alert
>>found
Alkylphosphates,
No
carcinogenicity|Substituted
alert found
Alkylthiophosphates
H-acceptor-path3-H-acceptor
No alert
n-alkylcarboxylic
and
found
Alkylphosphonates
4.29E-05
acids1.50E-07
(Nongenotox)
FALSE TRUE
542461 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 5.4 0.6 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert foundNo alert found 0.001322 2.28E-06 TRUE FALSE
103833 10.0 187.7 10.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Narcotic
or Amine
baseline
N/A toxicity)N/A Nonpolar narcosis FALSE 1.9 1.6 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alert
addition
found >>NoP450
alert found
Mediated
NoActivation
alert found
No
to Quinones
alert found
Noand
alert
Quinone-type
found 4.49E-07
Chemicals|Michael
4.87E-08 FALSE
additionFALSE
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes|SN1|SN1 >> Iminiu
No alert found
No alert found FALSE Radical|Radical
SN1|SN1
>> Radical
>>TRUE
Nitrenium
mechanism
Nitro-aromatic
Ion formation|SN1
via ROS
Radical|Radical
(Genotox)|Structural
formation
>> Nitrenium
(indirect)|Radical
>>
Nitro-aromatic
Radical
alert
Ion formation
formechanism
Nitro-aromatic
genotoxic
>> Radical
>> Aromatic
carcinogenicity
via
Nomechanism
ROS
alertnitro
found
formation
via
1.01E-05
ROS
(indirect)|Radical
formation
1.89E-05
(indirect)
>>
FALSE
Radical
>> Nitroarenes
mechanism
TRUE with
viaOther
ROS Active
formation
Groups|SN1|SN1
(indirect) >> Nitroarenes
>> Nucleophilic
with Other
attackActive
after diazonium
Groups|SN1|SN1
or carbenium
>> Nucleop
ion f
100005 6.0 63.7 6.0 Non binder, without
N/AOH or
-10000
NH2 group
LogRP ER Gene (Reporter
Class 2 (less
GeneBasesurface
inert
Assay)
compounds)
N/A
narcotics N/A Nonpolar narcosis FALSE 4.3 0.7 FALSE FALSE Active 1
No alert found
No alert found FALSE No alert found
Acylation|Acylation
##### >>Isocyanate
Isocyanates
andNo
and
isothiocyanate
alert
Isothiocyanates|Acylation
found groups
Isocyanate
(Genotox)|Structural
and
H-acceptor-path3-H-acceptor|Isocyanate
>>isothiocyanate
Isocyanates
No alert
alert
and
groups
found
forIsothiocyanates
genotoxic
0.000153carcinogenicity
8.68E-06
>> and
Isocyanates|SN1|SN1
isothiocyanate
FALSE TRUE
groups
>> Iminium Ion Formation|SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
4174098 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A N/A Reactive unspecified
N/A N/A Uncoupler of oxidative phosphorylation TRUE 0.2 12.1 TRUE TRUE N/A N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 7.56E-05 9.37E-04 FALSE TRUE
53980884 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 10.1 0.3 FALSE FALSE N/A N/A
No alert found
Acylation|Acylation
FALSE>> Direct
No Acylation
alert found
No
Involving
alert found
a #####
LeavingNo
group|Acylation
alert found No>>
alert
Direct
found
Acylation
No alert
Involving
found
H-acceptor-path3-H-acceptor
a LeavingNo
group
alert>>
found
Acetates
1.86E-06 2.60E-06 FALSE FALSE
77098 N/A 4.0 4.0 Very strong binder,
N/A OH group
-1.87 LogRBAER BindingClass
(Receptor
3 (unspecific
Binding
PhenolsAssay)
reactivity)
and N/A
Anilines N/A Ester narcosis FALSE 0.7 4.0 FALSE FALSE Active 1
No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alertaddition
found >>
NoP450
alert found
Mediated
NoActivation
alert found
H-acceptor-path3-H-acceptor
to Quinones
Noand
alert
Quinone-type
found 2.46E-05
Chemicals|Michael
4.20E-07 FALSEaddition >>
TRUE
P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes
120116 N/A 1.1 1.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 9.7 0.3 FALSE FALSE N/A N/A
112845 N/A 0.0 0.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 0.0 378.5 TRUE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 9.15E-05 2.70E-07 FALSE TRUE
5064313 N/A 25900000.0 25900000.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 135663.4 0.0 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
3.24E-08 5.33E-07 FALSE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 4.91E-07 1.16E-07 FALSE FALSE
100403 4.6 3.1 4.6 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 10.8 0.3 FALSE FALSE N/A 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 9.97E-06 9.15E-08 FALSE TRUE
80568 5.3 1.3 5.3 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 127.6 0.0 FALSE FALSE Active N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.000223 4.50E-05 FALSE TRUE
28984692 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.3 10.4 TRUE TRUE N/A N/A
No alert found
No alert found FALSE No alert found
Schiff base formers|Schiff
##### No alert base
found
formers
No alert
>>found
Chemicals
No Activated
alert found
H-acceptor-path3-H-acceptor
by P450 toNo
Glyoxal
alert found
|Schiff2.01E-08
base formers
2.40E-07
>> Chemicals
FALSEActivated
FALSEby P450 to Glyoxal >> Ethanolamines (including morpholine)
111422 100.0 187000.0 100.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotNarcotic
possibleAmine
to
Narcosis
classify according
N/A to these rules) Nonpolar narcosis FALSE 1.0 3.2 FALSE FALSE Active 1
470406 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 6.9 0.4 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.002022 4.33E-06 TRUE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.538778 1.27E-02 TRUE FALSE
1533455 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.2 12.3 TRUE TRUE N/A N/A
3846717 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Uncoupler of oxidative phosphorylation N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A
101371 7.1 0.3 7.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 798.6 0.0 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 1.91E-05 4.21E-06 FALSE TRUE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.000938 1.74E-06 FALSE TRUE
469614 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 9.2 0.3 FALSE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Nitrenium
Primary
Ion formation|SN1
aromatic
No amine,hydroxyl
alert>>
found
Nitrenium
Primary
amine
Ion formation
and
aromatic
Primary
its derived
>>
amine,hydroxyl
aromatic
Primary
AN2|AN2
esters
aromatic
amine,
(Genotox)|Structural
>>
amine
Michael
hydroxyl
amine
0.00199
and its
addition
amine
derived
5.47E-05
alert
and
to esters
for
the
its genotoxic
derived
quinoid
TRUE type
esters
carcinogenicity
FALSE
structures|AN2 >> Michael addition to the quinoid type structures >> Substituted Anilines
639996 N/A 0.2 0.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 9.8 0.3 FALSE FALSE N/A N/A
SN2|SN2 >>
SN2|SN2
Nucleophilic
>> SN2substitution
TRUE
reactionSN2|SN2
at
atsp3
sp3carbon
carbon
>>
NoDNA
atom|SN2
alert
atom|SN2
alkylation|SN2
found
#####
>>
>>Nucleophilic
SN2
Structural
>>
reaction
DNAsubstitution
alert
alkylation
at sp3
No
for nongenotoxic
alert
carbon
>>
atfound
Alkylphosphates,
sp3
atom
carbon
>>
No
carcinogenicity|Substituted
Phosphates
alert
atom found
Alkylthiophosphates
>>
H-acceptor-path3-H-acceptor
(Thio)Phosphates
No alert
n-alkylcarboxylic
and
found
Alkylphosphonates
2.13E-05
acids6.62E-08
(Nongenotox)
FALSE TRUE
78422 500.0 0.0 500.0 Non binder, nonNot
cyclic
Active
structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) OP mediated AChE inhibition TRUE 25.3 0.1 FALSE FALSE Active 1
2478208 N/A 83.0 83.0 Strong binder, NH2
N/Agroup N/A N/A N/A Class 5 (NotPhenols
possible
and
to N/A
Anilines
classify according
N/A to these rules) Nonpolar narcosis FALSE 5.0 0.6 FALSE FALSE N/A N/A No alert found
Acylation|Acylation
FALSE>> Direct
AN2|AN2
Acylation
>>
NoInvolving
Michael-type
alert found
a #####
Leaving
addition,
Quinones
group|Acylation
quinoid
(Genotox)|Structural
structures|AN2
No>>
alert
Direct
found
Acylation
>>alert
Anthrones|Quinones
Michael-type
for
Involving
genotoxic
H-acceptor-path3-H-acceptor|Quinones
a
addition,
Leaving
carcinogenicity
No
quinoid
group
alert>>
structures
found
Acetates
4.13E-05
>> Quinones|Non-covalent
2.82E-05 FALSE interaction|Non-covalent
TRUE interaction >> DNA intercalation|Non-covalent interaction >> DNA intercalation >>
27193868 N/A 0.0 0.0 Strong binder, OHN/A
group N/A N/A N/A Class 5 (NotPhenols
possible
and
to N/A
Anilines
classify according
N/A to these rules) Polar narcosis FALSE 0.0 70.3 TRUE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found ##### No alert found No alert found No alert found No alert found
No alert found 0.000733 2.36E-05 FALSE TRUE
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
4.07E-08 4.70E-08 FALSE FALSE
100378 1770.0 5462.6 1770.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotNarcotic
possibleAmine
to
Narcosis
classify according
N/A to these rules) Nonpolar narcosis FALSE 118.0 0.0 FALSE FALSE Active N/A
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
No alert
>> Aliphatic
found
No alert
tertiary
found
amines
0.001238 8.05E-06 TRUE FALSE
112696 0.2 0.0 0.2 Non binder, non
Not
cyclic
Active
structure
N/A N/A N/A Class 5 (NotNarcotic
possibleAmine
to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 15.0 0.2 FALSE FALSE N/A N/A
SN2|SN2 >> Acylation|Acylation
SN2 reaction TRUE
at a>>
sulfur
Isocyanates
atom|SN2
No alert found
and
>>
NoRelated
SN2
alertreaction
found
Chemicals|Acylation
#####
at a No
sulfur
alert
atom
found
>>
>> Isocyanates
No
Thiocyanates
alert found
and Related
No alertChemicals
found
No alert>>found
Thiocyanates-Acylation|SN2|SN2
No alert found 0.000384 2.80E-04 >> SN2
FALSE
reactionTRUE
at a sulphur atom|SN2 >> SN2 reaction at a sulphur atom >> Thiocyanates-SN2
21564170 0.0 0.1 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
Reactivity N/A Sulfhydryl based reactivity TRUE 0.0 407.3 TRUE TRUE Active 1
66072386 N/A 1.3 1.3 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Alkylation / arylation based reactivity TRUE 7.6 0.4 FALSE FALSE N/A 1 SN2|SN2 >> SN2|SN2
Ring opening
>> Epoxides
TRUE
SN2 reaction|SN2
andSN2|SN2
Related>>Chemicals|SN2
>>
Ring
SN2|SN2
Alkylation,
opening>>TRUE
direct
Direct
SN2
>> Epoxides
acting
reaction
Epoxides
Actingepoxides
Epoxides
>>
and
and
Epoxides,
Related
aziridines
SN2|SN2
and
andrelated|SN2
Chemicals
related|SN2
Aziridines
>>
(Genotox)|Structural
Alkylation,
Epoxides
>>
and
>>Alkylation,
Epoxides
Sulfuranes
Direct
direct
and
Epoxides
Acting
acting
alert
direct
aziridines
for
Epoxides
epoxides
acting
genotoxic
and
No aziridines
alert
epoxides
and
andfound
carcinogenicity
related
related|SN2
and
0.069216
>>
related
Epoxides
>>1.03E-03
>>
Alkylation,
Epoxides direct
TRUE
and acting
Aziridines
FALSE
epoxides and related >> Epoxides and Aziridines
13680358 N/A 0.0 0.0 Non binder, impaired
N/A OH orN/A
NH2 group
N/A N/A Class 5 (NotPhenols
possibleand
to N/A
Anilines
classify according
N/A to these rules) Polar narcosis FALSE 4.1 0.7 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found##### No alert found No alert found No alert found No alert found
No alert found 0.003896 1.25E-04 TRUE FALSE
98000 701.0 2007.5 701.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Basesurface
reactivity)
N/A
narcotics N/A Nonpolar narcosis FALSE 7.5 0.4 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alert addition
found >>
NoP450
alert found
MediatedNoActivation
alert found
H-acceptor-path3-H-acceptor
of Heterocyclic
No alert
Ringfound
Systems|Michael
2.79E-08 2.99E-07
addition >>FALSE
P450 Mediated
FALSE Activation of Heterocyclic Ring Systems >> Furans
65113997 N/A 0.3 0.3 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 10.2 0.3 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found##### Structural alert No for nongenotoxic
alert found No carcinogenicity|Substituted
alert found
No alert found
No alert
n-alkylcarboxylic
found 4.37E-05acids3.55E-06
(Nongenotox)
FALSE TRUE
Michael Addition|Michael
Michael addition|Michael
Addition
TRUE >>addition
No
Michael
alert>>
found
addition
Polarised
Michaelonaddition|Michael
conjugated
Alkenes|Michael
##### No systems
alert
addition
addition
found
with electron
>>
No>>Polarised
alert
Polarised
withdrawing
foundAlkenes-Michael
Alkenes
No group|Michael
alert
>>found
Polarised
H-acceptor-path3-H-acceptor
addition|Michael
Addition
alkene
AN2|AN2
>>
- esters
Michael
addition
>> Michael
3.77E-05
addition
>> Polarised
addition
on1.55E-07
conjugated
Alkenes-Michael
to alpha,
FALSE
systems
beta-unsaturated
addition
with
TRUEelectron
>>acids
Alpha,
withdrawing
andbeta-
esters|AN2
unsaturated
group>>
>>Michael
alpha,beta-Carbonyl
esters addition to alpha,
compounds
beta-unsaturated
with polarized
acids
double
and esters
bonds>> alp
24448202 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Reactive difunctional acrylate TRUE 2.3 1.3 FALSE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.001666 1.22E-05 TRUE FALSE
112903 N/A 0.0 0.0 Non binder, non
Not
cyclic
Active
structure
N/A N/A N/A Class 5 (NotNarcotic
possibleAmine
to
Narcosis
classify according
N/A to these rules) Nonpolar narcosis FALSE 0.2 13.2 TRUE FALSE N/A 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.001098 4.81E-07 TRUE FALSE
29350730 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 5.7 0.5 FALSE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
2.78E-09 2.24E-08 FALSE FALSE
102716 ##### 1280000.0 10000.0 Non binder, non cyclic
N/A structure
-10000 LogRP ER Gene (Reporter
Class 5 (Not
Gene
Narcotic
possible
Assay) Amine
to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 113.1 0.0 FALSE FALSE Active N/A
68966381 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.1 31.5 TRUE TRUE N/A N/A No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
0.000827 6.79E-06 FALSE TRUE
NucleophilicNo
addition|Nucleophilic
alert found FALSE addition
No alert
>> Addition
found
No alert
to carbon-hetero
found
##### No double
alert found
bonds|Nucleophilic
No alert found addition
No alert>>
found
Addition
No alertto
found
carbon-hetero
No alert founddouble
0.084589
bonds8.83E-02
>> KetonesTRUE FALSE
471534 N/A 0.0 0.0 Strong binder, OH
N/A
group N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) #N/A TRUE 0.0 33621.4 TRUE TRUE N/A 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.084589 8.83E-02 TRUE FALSE
4572092 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A N/A Reactive unspecified
N/A N/A Nonpolar narcosis TRUE 3.2 0.9 FALSE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
No alert found
##### Imidazole, benzimidazole
No alert found
(Nongenotox)|Structural
No alert found
H-acceptor-path3-H-acceptor
alert for
No nongenotoxic
alert found 0.005806
carcinogenicity
1.69E-01 TRUE FALSE
31135576 N/A 0.0 0.0 Non binder, MW>500
N/A N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify
nitrobenzene
according to these rules) Nonpolar narcosis TRUE 0.0 81.8 TRUE TRUE N/A N/A
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.005599 6.04E-05 TRUE FALSE
26266773 N/A 0.0 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 5.4 0.6 FALSE FALSE N/A N/A
SN2|SN2 >>
NoNucleophilic
alert found substitution
FALSE No
on heteroarene
alert found
No alert
sulfenamides|SN2
found
##### No alert
>> Nucleophilic
found No alert
substitution
found onNoheteroarene
alert found
H-acceptor-path3-H-acceptor
sulfenamides
No alert
>>found
Heteroarene
0.000307sulfenamides
4.21E-05 FALSE TRUE
4979322 N/A 0.1 0.1 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.3 8.8 FALSE FALSE N/A 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.000484 8.98E-07 FALSE TRUE
78217 N/A 0.0 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Quaternary ammonium compounds TRUE 3.0 1.0 FALSE FALSE N/A N/A
134098 N/A 0.0 0.0 Strong binder, NH2
N/Agroup N/A N/A N/A Class 5 (NotPhenols
possible
and
to N/A
Anilines
classify
AChE
according
inhibition
to these
via carbamate
rules) moiety Ester narcosis FALSE 4.4 0.7 FALSE FALSE N/A 1 No alert found
Acylation|Acylation
FALSE>> Direct
No Acylation
alert found
SN1|SN1
Involving >>
a #####
Leaving
Nitrenium
Primary
group|Acylation
Ion formation|SN1
aromatic
No>>
amine,hydroxyl
alert
Direct
>>found
Nitrenium
Acylation
Primary
amine
Ion
Involving
formation
and
aromatic
H-acceptor-path3-H-acceptor|Primary
its
a derived
Leaving
>>
amine,hydroxyl
Primary
No
esters
group
alert
aromatic
(Genotox)|Structural
>>found
amine
Acetates
0.000656
amine
and its derived
3.92E-05
aromatic
alert esters
for genotoxic
amine,
FALSE hydroxyl
carcinogenicity
TRUEamine and its derived esters
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.007512 1.15E-04 TRUE FALSE
80584903 N/A 0.0 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.1 22.0 TRUE TRUE N/A N/A
80595740 N/A 0.0 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.1 22.0 TRUE TRUE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert found
No alert found 0.007514 1.15E-04 TRUE FALSE
94270867 N/A 0.0 0.0 Non binder, without
Not Active
OH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.1 22.0 TRUE TRUE N/A N/A No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
IminiumNoIon
alert
Formation|SN1
found No alert
>>found
IminiumNoIonalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
0.007514 1.15E-04 TRUE FALSE
101962 0.1 10.3 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 0.1 30.8 TRUE FALSE N/A 1 No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Nitrenium
No alert
Ion formation|SN1
found No alert>>
found
Nitrenium
No alert
Ion formation
found
No alert
>> found
Secondary
No alert found
aromatic
0.000696
amine 4.51E-05 FALSE TRUE
632519 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 4.3 0.7 FALSE FALSE N/A N/A No alert found
No alert found FALSE AN2|AN2 >> No
Schiff
alert base
found
#####
formation
Aliphatic
by aldehyde
halogens
AN2|AN2
formed
(Genotox)|Alkyl
after
>> Schiff
metabolic
Aliphatic
base
halidesactivation|AN2
formation
halogens
(Nongenotox)|Structural
Aliphatic
by halogen
aldehyde
AN2|AN2
>> Schiffformed
base
>>alerts
Michael
0.000143
formation
after
for metabolic
both
typeby
genotoxic
3.92E-07
nucleophilic
aldehyde
activation|AN2
and
FALSE
formed
addition
nongenotoxic
after
>>and
TRUE
Schiff
metabolic
Schiff
carcinogenicity
basebase
activation
formation
formation|AN2
by
>> aldehyde
Geminal
>> Michael
Polyhaloalkane
formedtype
afternucleophilic
metabolic
Derivatives|AN2
activation
addition >>and
>>Shiff
Geminal
Schiff
base
base
Polyhaloalkane
formation
formation
for>>
aldehy
Deriv
Halo
514512 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 8.5 0.4 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found H-acceptor-path3-H-acceptor
No alert found 0.001311 2.07E-06 TRUE FALSE
77736 1.4 12.4 1.4 Non binder, without
N/AOH or-10000
NH2 group
LogRP ER Gene (Reporter
Class 1 (narcosis
Gene
Basesurface
Assay)
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 7.2 0.4 FALSE FALSE Active N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert found
No alert found 9.55E-07 2.95E-08 FALSE FALSE
118967 0.8 3.3 0.8 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to
Reactivity
classify according
N/A to these rules) Reactive dinitroaromatic group TRUE 1.2 2.5 FALSE FALSE N/A N/A No alert found
No alert found FALSE Radical|Radical
SN1|SN1
>> Radical
>>TRUE
Nitrenium
mechanism
Nitro-aromatic
Ion formation|SN1
by ROS
Radical|Radical
(Genotox)|Structural
formation|Radical
>> Nitrenium
>>
Nitro-aromatic
Radical
alert
>>
Ion Radical
formation
formechanism
Nitro-aromatic
genotoxic
mechanism
>> Aromatic
carcinogenicity
by
NoROS
alert
by nitro
ROS
formation|Radical
foundformation
0.000131 >> Polynitroarenes|SN1|SN1
2.75E-04
>> RadicalFALSE
mechanismTRUE by>>
ROS
Nucleophilic
formationattack
>> Polynitroarenes|SN1|SN1
after reduction and nitrenium
>> Nucleophilic
ion formation|SN1
attack after
>> Nucleophilic
reduction andattack
nitrenium
after i
489849 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 12.7 0.2 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert found
No alert found 0.000865 2.99E-06 FALSE TRUE
No alert found
No alert found FALSE No alert found
No alert found
##### alpha,beta-unsaturated
No alert found
carbonyls
alpha,beta-unsaturated
(Genotox)|Structural
alpha,beta-unsaturated
alert
No
carbonyls
alert
for genotoxic
found
carbonyls|H-acceptor-path3-H-acceptor
0.003845
carcinogenicity
4.05E-06 TRUE FALSE
489407 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 6.4 0.5 FALSE FALSE N/A N/A

Unclassified
ENV/JM/MONO(2018)27 │ 67

PRELIMINARY
PRELIMINARY CLASSIFICATION ADJUSTMENTS RISK CLASSIFICATION OTHER
CLASSIFICATION
AIR- QUATERNA
TERREST
WATER PROTEIN/DNA RY BIOAVAILA
EXPOSURE HAZARD MARGIN OF EXPOSURE RIAL FINAL CLASSIFICATION TRACKING STRUCTURAL VERIFICATION
PARTITION BINDING AMMONIU BILITY
HAZARD
ING M

Critical Quaternar
Critical Ratio of
air half- y Final
Preliminary Emission Rate Critical Terrestri Protein and Low Alternative
Preliminary Hazard Ratio of Critical Emmission to Actual life but ammoniu Exposure Final Hazard Risk Classification Track Use Pattern Flag SMILES OK ?
CAS Exposure @ Default 1 to Actual al HAF DNA Binder Bioavalibil Final Risk Classification Risk Adjustment Outcome Track Use Pattern Flags (UVCBs)
SMILES
Classification Emission (margin of exposure) low m Classificatio Classification Adjustment Rationale (UVCBs)
Classification kg/hr rate Emissio is Low ? ? ity ?
LogKaw compoun n
(kt/yr) n High ?
? d?

ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
5718263 1 3 1.6 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
95556 1 3 79672.3 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
36443682 1 3 1.4 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A N/A N/A
120241 1 1 1554.8 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

101144 N/A 3 N/A N/A FALSE N/A FALSE FALSE FALSE FALSE 1 3 moderate (mostly near field) N/A N/A N/A N/A

126136 1 1 4552.1 >100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

37609259 1 2 17.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
Possible substitute for substances having a higher potential for risk
95330 1 1 4928.0 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A ERC classified this substance as N/A
having low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs
301020 2 2 204.0 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
542461 1 3 6.6 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
103833 1 1 19506.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Possible substitute for substances
ERC classified
having a higher
this substance
potentialas
forN/A
having
risk low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs

100005 1 2 863.9 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
4174098 1 3 57.1 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, greater potential for local-sca
53980884 1 2 115.9 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A greater potential for local exposure N/A N/A
ERC classified this substance as having low risk based on current use patterns; however, given the possible endocrine disrupting p
77098 1 3 4721.9 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Low current exposure, but possible endocrine disrupting properties
N/A due to binding
N/A to the estrogen receptor (ER)

120116 1 2 356.2 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
112845 3 2 95.8 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 3 1 low (up to far field) N/A N/A N/A N/A N/A N/A
5064313 1 1 270316.0 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

100403 1 1 17842.8 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

80568 1 2 878.4 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
28984692 1 3 39.2 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A

111422 1 1 436335.0 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A
470406 1 3 4.3 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
1533455 1 3 0.0 100 - 1,000 FALSE FALSE FALSE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
3846717 2 N/A N/A N/A N/A N/A N/A N/A N/A N/A 2 3 high (mostly near field) N/A N/A N/A N/A N/A N/A
101371 1 2 458.2 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A

469614 1 2 9.3 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

639996 1 3 4.3 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
Possible substitute for substances having a higher potential for risk
78422 1 2 410.4 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A ERC classified this substance as N/A
having low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs
2478208 1 3 212.0 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Low current exposure, but possible
ERC classified
endocrinethis
disrupting
substanceproperties
as N/A
havingdue
lowtorisk
binding
N/A
basedtoon
thecurrent
estrogen
usereceptor
patterns;(ER)
however, given the possible endocrine disrupting p
27193868 1 3 12.0 < 0.0000001 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERC
hazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s

100378 1 1 215203.0 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

112696 2 3 7.1 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 3 high (mostly near field risk) N/A N/A N/A N/A N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
21564170 1 3 22.8 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
66072386 1 3 0.1 1,000 - 10,000 FALSE FALSE FALSE TRUE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
13680358 1 3 2.2 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
98000 1 1 313932.7 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
65113997 1 2 197.0 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

24448202 1 2 232.2 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A N/A N/A N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
112903 1 3 5.3 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A

29350730 1 3 8.0 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A

102716 1 1 3146535.8 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
68966381 1 3 10.6 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERChazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
471534 1 3 0.1 1,000 - 10,000 FALSE FALSE FALSE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
4572092 1 3 0.1 1,000 - 10,000 FALSE FALSE FALSE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
31135576 1 3 1.5 10,000 - 100,000 TRUE FALSE FALSE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
Possible substitute for substances having a higher potential for risk
26266773 1 3 1.3 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A ERC classified this substance as N/A
having low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs
Possible substitute for substances having a higher potential for risk
4979322 1 2 28.2 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 2 low (mostly near field) N/A N/A ERC classified this substance as N/A
having low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs
Possible substitute for substances having a higher potential for risk
78217 1 2 18.1 1,000,000 - 10,000,000 TRUE FALSE TRUE FALSE TRUE FALSE 1 2 low (mostly near field) N/A N/A ERC classified this substance as N/A
having low potential
N/A for risk based on current use patterns; however, it is structurally similar to subs
134098 1 3 13.4 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A Low current exposure, but possible
ERC classified
endocrinethis
disrupting
substanceproperties
as N/A
having due
lowtorisk
binding
N/A
basedtoon
thecurrent
estrogen
usereceptor
patterns;(ER)
however, given the possible endocrine disrupting p
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
80584903 1 3 1.2 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A
80595740 1 3 1.2 1,000 - 10,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERC
hazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
94270867 1 3 1.2 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high
ERC
hazard
classified
classification
this substance as N/A
having low potential
N/A for risk based on current use patterns; however, given the high hazard of the s
101962 2 2 12.6 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 2 moderate (mostly near field) N/A N/A Moderate potential for risk; member
ERC classified
of a substance
this substance
group that
as N/A
having
was nota prioritized
moderateN/A for
potential
assessment
for risk;athowever,
this timeits chemical group was not prioritized for assessme
632519 1 2 61.4 10,000,000 - 100,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
514512 1 3 6.7 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
77736 1 1 9174.4 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
118967 2 2 66.9 100 - 1,000 FALSE FALSE TRUE FALSE FALSE FALSE 2 2 moderate (mostly near field) N/A N/A Moderate potential for risk; member
ERC classified
of a substance
this substance
group that
as N/A
having
was nota prioritized
moderateN/A for
potential
assessment
for risk;athowever,
this timeits chemical group was not prioritized for assessme
489849 1 2 10.1 100,000 - 1,000,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 1 low (mostly near field) N/A N/A N/A N/A N/A N/A
ERC classified this substance as having low potential for risk based on current use patterns; however, given the high hazard of the s
489407 1 3 2.3 10,000 - 100,000 TRUE FALSE TRUE FALSE FALSE FALSE 1 3 low (mostly near field) only ~1,000 kg exposure after WWTP
low (mostly
(low exposure
near field)filter) Low current exposure, but high hazard classification N/A N/A

Unclassified
68 │ ENV/JM/MONO(2018)27

CHEMICAL IDENTITY EXPOSURE FATE

SUBSTANCE AND GROUPING FOR CMP PERSISTENCE EMISSION RATE (EA) PHYSICO-CHEMCIAL PROPERTIES BIOACCUMULATION

ACD Empirical
Critically Annual Empirical
Selected Medi Selec Water Model Empirical Selected Half-Life 1
Molecular Overall Long Critically WWTP tonnage after Large Moderate Low ACD Water Sol. Water Sol. Selected Half-life 1
Air Half Annual Tonnage Empirical an ted Sol. SRC LogK BCF 5% BCF 5% BCF 5% kg
CAS CMP Phase 3 Group Substance Name SMILES Weight Persistence Overall Long Half Removal WWTP value for value for value for @ pH 7 REACH Water Sol kg Fish
life (kilotonnes) LogKow Log LogK Databas aw Lipid Fish Lipid Fish Lipid Fish Mammal
(g/mol) (hours) Persisten Life in Air (%) Removal tonnage tonnage tonnage (mg/L) Database (mg/L) (days)
(hours) D @ ow e (L/kg) (L/kg) (L/kg) (days)
ce (kilotonnes) (mg/L)
pH 7 (mg/L)

288880 Triazoles 1H-1,2,4-Triazole c1ncn[nH]1 69.1 471 FALSE 2568.0 TRUE 82.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE -0.6 -0.5 -0.6 134728.9 N/A N/A 134728.9 -4.2 1.0 N/A 1.0 0.6 9.5

63449683 Aromatic Amines 2-Naphthalenol, 2-aminobenzoyl ester O=C(c1ccccc1N)Oc1ccc2c(c1)cccc2


263.3 1,197 FALSE 2.1 FALSE 22.8 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.1 4.1 2.5 N/A N/A 2.5 -7.7 2260.1 N/A 2260.1 0.6 21.6
65405847 Terpenes & Terpenoids Cyclohexenebutanal, α,2,2,6-tetramethyl- O=CCCC(C1C(=CCCC1(C)C)C)C
208.4 1,032 FALSE 2.1 FALSE 72.2 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.7 4.7 10.9 N/A N/A 10.9 -1.4 7270.9 N/A 7270.9 2.8 287.8

122203 Alkanolamines 2-Propanol, 1,1’,1’’-nitrilotris- CC(CN(CC(O)C)CC(O)C)O


191.3 432 FALSE 2.1 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A -1.5 -1.5 1000097.3 N/A N/A 1000097.3 -9.4 1.0 0.6 0.6 0.9 0.8
66327546 Terpenes & Terpenoids 3-Cyclohexene-1-carboxaldehyde, 1-methyl-4-(4-methylpentyl)- O=CC1(C)CCC(=CC1)CCCC(C)C
208.4 1,083 FALSE 2.1 FALSE 73.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.6 4.6 233.8 N/A N/A 233.8 -1.4 8391.5 N/A 8391.5 2.5 224.8
15708415 EDTA and salts Ferrate(1-), [[N,N’-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N’,O,O’,ON,ON’]-,
N/A sodium, (OC-6-21)-
O=C1CN2CCN(CC(=O)O{-}.[Na]{+})CC(=O)O{-}.[Fe]{3+}(.O{-}1).O{-}C(=O)C2
N/A N/A N/A N/A 82.7 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A N/A N/A N/A N/A N/A N/A N/A 0.0 N/A 0.0 0.1 51.5

3081149 Aromatic Amines 1,4-Benzenediamine, N,N’-bis(1,4-dimethylpentyl)- CC(Nc1ccc(cc1)NC(CCC(C)C)C)CCC(C)C


304.5 3,252 TRUE 2.0 FALSE 42.2 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 4.1 4.1 237.9 N/A N/A 237.9 -5.4 37545.2 N/A 37545.2 5.3 142.1
71159905 Thiols 3-Cyclohexene-1-methanethiol, α,α,4-trimethyl- CC1=CCC(CC1)C(S)(C)C
170.3 424 FALSE 2.0 FALSE 25.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.3 4.3 27.6 N/A N/A 27.6 -0.2 2700.2 N/A 2700.2 3.2 124.5
78513 Flame Retardants Ethanol, 2-butoxy-, phosphate (3:1) CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
398.5 477 FALSE 2.0 FALSE 64.8 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 3.8 3.5 3.8 934.1 N/A N/A 934.1 -9.3 1.8 7.6 7.6 2.9 15.7
96695 Hindered phenols Phenol, 4,4’-thiobis[2-(1,1-dimethylethyl)-5-methyl- CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C
358.5 5,621 TRUE 2.0 FALSE 80.9 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 6.8 6.8 0.4 N/A N/A 0.4 -9.9 8004.4 11.0 11.0 1.6 125.1

22451736 Terpenes & Terpenoids 5-Azulenemethanol, 1,2,3,3a,4,5,6,7-octahydro-α,α,3,8-tetramethyl-,CC1CCC2=C(C)CCC(CC12)C(O)(C)C


[3S-(3α,3aβ,5α)]-222.4 3,172 TRUE 1.9 FALSE 60.4 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.6 4.6 11.4 N/A N/A 11.4 -2.9 3838.9 N/A 3838.9 0.1 386.7
489861 Terpenes & Terpenoids 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-α,α,3,8-tetramethyl-, [3S-(3α,5α,8α)]-
CC1CCC(CC2=C1CCC2C)C(O)(C)C
222.4 4,433 TRUE 1.9 FALSE 70.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.6 4.6 14.7 N/A N/A 14.7 -2.9 7894.1 N/A 7894.1 0.1 436.5

2475458 Anthraquinones 9,10-Anthracenedione, 1,4,5,8-tetraamino- O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N


268.3 8,322 TRUE 1.9 FALSE 6.5 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 1.9 1.9 1.7 N/A N/A 1.7 -5.1 49.6 N/A 49.6 3.6 0.8

27136738 Alkyl imidazolines and salts 1H-Imidazole-1-ethanol, 2-(heptadecenyl)-4,5-dihydro- C=CCCCCCCCCCCCCCCCC1=NCCN1CCO


350.6 1,567 TRUE 1.9 FALSE 81.6 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 4.8 4.8 194.6 N/A N/A 194.6 -6.7 18228.8 N/A 18228.8 0.8 269.6
21265509 EDTA and salts Ferrate(1-), [[N,N’-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N’,O,O’,ON,ON’]-,
N/A ammonium, (OC-6-21)- N/A
N{+}.O{-}C(=O)CN1CCN2CC(=O)O{-}.[Fe]{3+}(.O{-}C(=O)C1).O{-}C(=O)C2
N/A N/A N/A 82.7 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE N/A N/A N/A N/A N/A N/A N/A N/A 0.0 N/A 0.0 0.1 51.5

110918 Heterocycles Morpholine C1CNCCO1 87.1 529 FALSE 1.9 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE -0.9 -2.5 -0.9 1000045.7 N/A N/A 1000045.7 -4.3 1.0 2.8 2.8 1.0 3.3

96457 Heterocycles 2-Imidazolidinethione S=C1NCCN1 102.2 364 FALSE 1.8 FALSE 82.7 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE -0.7 -0.5 -0.7 16568.3 N/A N/A 16568.3 -4.9 1.0 2.1 2.1 4.6 0.8
1335940 Musks (Macro/Poly cyclic) Irone CCC(=O)C=CC1C(=CCCC1(C)C)C
206.3 875 FALSE 1.8 FALSE 52.9 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.2 4.2 17.6 N/A N/A 17.6 -2.0 2950.0 N/A 2950.0 1.9 290.3
7779308 Musks (Macro/Poly cyclic) 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- CCC(=O)C=CC1C(=CCCC1(C)C)C
206.3 875 FALSE 1.8 FALSE 52.9 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE N/A 4.2 4.2 17.6 N/A N/A 17.6 -2.0 2950.0 N/A 2950.0 1.9 290.3
87445 Terpenes & Terpenoids Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1R-(1R,4E,9S)]-
CC1=CCCC(=C)C2C(CC1)C(C2)(C)C
204.4 9,872 TRUE 1.8 FALSE 78.6 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 6.5 6.5 6.3 N/A N/A 6.3 1.5 37545.2 N/A 37545.2 4.0 1013.6

15647082 Alkyl/aryl Phosphites Phosphorous acid, 2-ethylhexyl diphenyl ester CC(=O)OCC(=C)C1CCC(=CC1)C


194.3 372 FALSE 1.8 FALSE 84.8 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.0 4.0 20.3 N/A N/A 20.3 -1.4 1177.3 N/A 1177.3 1.1 30.9
111400 Aliphatic amines 1,2-Ethanediamine, N-(2-aminoethyl)- NCCNCCN 103.2 259 FALSE 1.7 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A -5.8 -5.8 1000086.6 N/A N/A 1000086.6 -10.9 1.0 7.0 7.0 1.0 1.5
4630073 Terpenes & Terpenoids Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, [1R-(1α,7β,8aα)]-
CC(=C)C1CCC2=CCCC(C2(C1)C)C
204.4 9,869 TRUE 1.7 FALSE 78.6 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.8 5.8 2.4 N/A N/A 2.4 1.5 37545.2 N/A 37545.2 2.5 1013.6
5285609 Aromatic Amines Benzenamine, 4,4’-methylenebis[N-(1-methylpropyl)- CCC(Nc1ccc(cc1)Cc1ccc(cc1)NC(CC)C)C
310.5 6,599 TRUE 1.7 FALSE 37.6 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 5.3 5.3 21.0 N/A N/A 21.0 -7.2 31391.3 N/A 31391.3 12.9 120.5
1.08E+08 Terpenes & Terpenoids 4-Penten-2-ol, 3,3-dimethyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)- CC(C(C=CC1CC=C(C1(C)C)C)(C)C)O
222.4 4,850 TRUE 1.7 FALSE 73.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.3 4.3 49.8 N/A N/A 49.8 -2.6 10655.3 N/A 10655.3 3.7 188.9

57976 Arenes Benz[a]anthracene, 7,12-dimethyl- Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3


256.4 26,028 TRUE 1.6 FALSE 79.2 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE 5.8 6.4 5.8 0.0 0.061 N/A 0.1 -3.8 21885.9 N/A 21885.9 6.4 60.5
95385 Alkyl imidazolines and salts 1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro- CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
350.6 882 FALSE 1.6 FALSE 87.5 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 5.4 5.4 75.7 N/A N/A 75.7 -6.6 19997.8 N/A 19997.8 1.2 464.7

21652277 Alkyl imidazolines and salts 1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro-, (Z)- CCCCCCCCC=CCCCCCCCC1=NCCN1CCO


350.6 882 FALSE 1.6 FALSE 87.5 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 5.4 5.4 75.7 N/A N/A 75.7 -6.6 19997.8 N/A 19997.8 1.2 464.7

91667 Aromatic Amines Benzenamine, N,N-diethyl- CCN(c1ccccc1)CC


149.2 617 FALSE 1.6 FALSE 18.6 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE 3.3 2.8 3.3 402.9 N/A N/A 402.9 -2.1 40.2 162.2 162.2 2.7 14.9

110850 INDIVIDUAL - Piperazine Piperazine N1CCNCC1 86.1 325 FALSE 1.5 FALSE 82.7 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE -1.5 -3.4 -1.5 999961.1 N/A N/A 999961.1 -7.0 1.0 3.9 3.9 1.4 2.5

3691121 Terpenes & Terpenoids Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-,CC(=C)C1CCC(C2=C(C1)C(C)CC2)C


[1S-(1α,4α,7α)]- 204.4 3,472 TRUE 1.5 FALSE 81.9 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.6 5.6 3.7 N/A N/A 3.7 1.5 39153.3 N/A 39153.3 1.2 1806.8
95545 Aromatic Amines 1,2-Benzenediamine Nc1ccccc1N 108.1 1,665 TRUE 1.5 FALSE 13.8 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE 0.2 0.4 0.2 27879.9 N/A N/A 27879.9 -6.5 1.0 N/A 1.0 1.1 1.5

60004 EDTA and salts Glycine, N,N’-1,2-ethanediylbis[N-(carboxymethyl)- OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O


292.3 241 FALSE 1.4 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A -6.4 -6.4 1000100.6 1000 N/A 1000.0 -13.6 1.0 153.8 153.8 0.0 0.8

64028 EDTA and salts Glycine, N,N’-1,2-ethanediylbis[N-(carboxymethyl)-, tetrasodium saltOC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O


292.3 241 FALSE 1.4 FALSE 82.7 1 - 10 0.1 - 1 TRUE FALSE FALSE N/A -6.4 -6.4 1000100.6 1000 500000 1000.0 -13.6 1.0 N/A 1.0 0.0 0.8
6408726 Anthraquinones 9,10-Anthracenedione, 1,4-diamino-2,3-diphenoxy- Nc1c(Oc2ccccc2)c(Oc2ccccc2)c(c2c1C(=O)c1ccccc1C2=O)N
422.4 10,983 TRUE 1.4 FALSE 67.7 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE 5.2 5.1 5.2 0.0 N/A 0.053 0.1 -17.1 7122.0 N/A 7122.0 33.4 3.5

463401 Fatty acids and salts 9,12,15-Octadecatrienoic acid, (Z,Z,Z)- CCC=CCC=CCC=CCCCCCCCC(=O)O


278.4 270 FALSE 1.4 FALSE 83.0 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE 6.5 3.8 6.5 465.4 N/A N/A 465.4 -2.8 40037.1 N/A 40037.1 1.0 1799.3

19286750 Anthraquinones 9,10-Anthracenedione, 1-hydroxy-4-(phenylamino)- O=C1c2ccccc2C(=O)c2c1c(ccc2O)Nc1ccccc1


315.3 3,110 TRUE 1.4 FALSE 82.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.8 4.8 3.2 N/A N/A 3.2 -11.5 18377.1 N/A 18377.1 5.6 7.4

91441 INDIVIDUAL - 2H-1-Benzopyran-2-one,


2H-1-Benzopyran-2-one,
7-(diethylamino)-4-methyl-
7-(diethylamino)-4-methyl- CCN(c1ccc2c(c1)oc(=O)cc2C)CC
231.3 1,004 FALSE 1.3 FALSE 16.2 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 3.3 3.3 66.7 N/A N/A 66.7 -4.9 85.5 N/A 85.5 2.3 29.4

25428437 Terpenes & Terpenoids 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-pentenyl)-, (R,R)-(±)-


CC(=CCCC(C1CCC(=CC1)C)(O)C)C
222.4 5,722 TRUE 1.3 FALSE 77.6 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.7 4.7 26.1 N/A N/A 26.1 -2.6 16599.8 N/A 16599.8 0.9 171.3
122394 Aromatic Amines Benzenamine, N-phenyl- c1ccc(cc1)Nc1ccccc1
169.2 1,080 FALSE 1.3 FALSE 16.7 0.1 - 1 0.1 - 1 TRUE FALSE FALSE 3.5 3.1 3.5 208.2 N/A N/A 208.2 -4.0 92.1 251.2 251.2 3.0 170.3

81481 Anthraquinones 9,10-Anthracenedione, 1-hydroxy-4-[(4-methylphenyl)amino]- Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O


329.4 4,972 TRUE 1.3 FALSE 60.2 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 5.2 5.2 1.2 N/A N/A 1.2 -11.4 36120.3 N/A 36120.3 6.2 5.2
108463 Alcohols 1,3-Benzenediol Oc1cccc(c1)O 110.1 380 FALSE 1.3 FALSE 82.7 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE 0.8 0.9 0.8 80044.1 N/A N/A 80044.1 -8.4 1.3 N/A 1.3 0.4 1.1

87661 Alcohols 1,2,3-Benzenetriol Oc1c(O)cccc1O 126.1 338 FALSE 1.3 FALSE 82.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 0.5 0.5 231232.9 N/A N/A 231232.9 -12.6 1.4 N/A 1.4 0.6 0.8

121697 Aromatic Amines Benzenamine, N,N-dimethyl- CN(c1ccccc1)C 121.2 723 FALSE 1.3 FALSE 14.2 0.01 - 0.1 0.01 - 0.1 FALSE TRUE FALSE 2.3 2.4 2.3 511.5 N/A N/A 511.5 -2.6 4.4 13.5 13.5 1.5 8.2
2387033 Pigments and Dyes 1-Naphthalenecarboxaldehyde, 2-hydroxy-, [(2-hydroxy-1-naphthalenyl)methylene]hydrazone
Oc1ccc2c(c1C=NN=Cc1c(O)ccc3c1cccc3)cccc2
340.4 2,149 TRUE 1.3 FALSE 79.0 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.5 5.5 0.5 N/A N/A 0.5 -12.8 13038.0 N/A 13038.0 8.3 16.6

74884 Alkyl or aryl halides Methane, iodo- CI 141.9 1,893 TRUE 3561.6 TRUE 27.0 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE 1.5 1.8 1.5 8167.7 N/A N/A 8167.7 -0.7 2.6 N/A 2.6 0.7 8.5

15791783 Anthraquinones 9,10-Anthracenedione, 1,8-dihydroxy-4-[[4-(2-hydroxyethyl)phenyl]amino]-5-nitro-


OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N(=O)=O)O
420.4 3,921 TRUE 1.2 FALSE 82.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 1.4 1.4 2961.0 N/A N/A 2961.0 -19.0 26996.0 N/A 26996.0 14.1 0.8

85609 Hindered phenols Phenol, 4,4’-butylidenebis[2-(1,1-dimethylethyl)-5-methyl- CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C


382.6 5,005 TRUE 1.2 FALSE 82.9 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 7.5 7.5 2.3 N/A N/A 2.3 -8.4 1789.2 N/A 1789.2 1.5 296.3
52474609 Terpenes & Terpenoids 3-Cyclohexene-1-carboxaldehyde, 1-methyl-3-(4-methyl-3-pentenyl)-O=CC1(C)CCC=C(C1)CCC=C(C)C
206.3 1,112 FALSE 1.2 FALSE 72.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.4 4.4 37.5 N/A N/A 37.5 -1.4 7122.0 N/A 7122.0 6.8 219.4

58965665 Flame Retardants Benzene, 1,2,4,5-tetrabromo-3,6-bis(pentabromophenoxy)- Brc2(c(Br)c(Oc1(c(Br)c(Br)c(Br)c(Br)c1Br))c(Br)c(Br)c2Oc3(c(Br)c(Br)c(Br)c(Br)c3Br))


1366.8 45,515 TRUE 4701.6 TRUE 84.0 0.001 - 0.01 0.0001 - 0.001 FALSE FALSE TRUE N/A 15.0 15.0 0.0 N/A N/A 0.0 -9.6 3.2 N/A 3.2 9.5 1428866.0
52475862 Terpenes & Terpenoids 3-Cyclohexene-1-carboxaldehyde, 1-methyl-4-(4-methyl-3-pentenyl)-O=CC1(C)CCC(=CC1)CCC=C(C)C
206.3 1,112 FALSE 1.2 FALSE 72.7 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.4 4.4 37.5 N/A N/A 37.5 -1.4 7122.0 N/A 7122.0 6.8 219.4
37677148 Terpenes & Terpenoids 3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-pentenyl)- O=CC1CCC(=CC1)CCC=C(C)C
192.3 460 FALSE 1.2 FALSE 87.9 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.0 4.0 22.1 N/A N/A 22.1 -1.5 2641.0 N/A 2641.0 6.0 207.7
1843034 Hindered phenols Phenol, 4,4’,4’’-(1-methyl-1-propanyl-3-ylidene)tris[2-(1,1-dimethylethyl)-5-methyl-
CC(c1cc(c(cc1C)O)C(C)(C)C)CC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C
544.8 12,406 TRUE 1.2 FALSE 84.0 0.01 - 0.1 0.001 - 0.01 FALSE FALSE TRUE N/A 10.0 10.0 0.0 N/A 6.6 6.6 -13.0 1.4 N/A 1.4 1.4 987.6
28173593 Anthraquinones Carbonic acid, 2-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]ethyl
O=C(Oc1ccccc1)OCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1
419.4
phenyl ester 2,626 TRUE 1.2 FALSE 14.7 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE N/A 4.5 4.5 0.7 N/A N/A 0.7 -14.8 2260.1 N/A 2260.1 1.1 0.8
117986 Terpenes & Terpenoids 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-,
CC(=O)OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2
acetate 262.4 2,171 TRUE 1.2 FALSE 83.1 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 5.2 5.2 7.2 N/A N/A 7.2 -1.0 21227.3 N/A 21227.3 2.6 443.0
101906 Epoxides & glycidyl ethers Oxirane, 2,2’-[1,3-phenylenebis(oxymethylene)]bis- O1CC1COc1cccc(c1)OCC1OC1
325.5 875 FALSE 1.2 FALSE 32.4 0.001 - 0.01 0.001 - 0.01 FALSE FALSE TRUE N/A 0.8 0.8 5582.4 N/A N/A 5582.4 -7.9 1.8 N/A 1.8 4.5 10.1
42373046 Pigments and Dyes Thiazolium, 3-methyl-2-[(1-methyl-2-phenyl-1H-indol-3-yl)azo]-, chloride
CN1CCSC1N=Nc1c(c2ccccc2)n(c2c1cccc2)C
336.5 6,291 TRUE 1.2 FALSE 15.1 0.0001 - 0.001 0.0001 - 0.001 FALSE FALSE TRUE N/A 4.8 4.8 1.9 N/A N/A 1.9 -6.7 1.0 N/A 1.0 4.9 97.5
1843056 INDIVIDUAL - Methanone, [2-hydroxy-4-(octyloxy)phenyl]phenyl-
Methanone, [2-hydroxy-4-(octyloxy)phenyl]phenyl- CCCCCCCCOc1ccc(c(c1)O)C(=O)c1ccccc1
326.4 550 FALSE 1.2 FALSE 89.4 0.1 - 1 0.01 - 0.1 FALSE TRUE FALSE N/A 7.0 7.0 0.3 N/A N/A 0.3 -5.4 14.0 282.7 282.7 2.0 70.8
26694699 Pigments and Dyes Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-,
O=C(OCC)c4ccccc4c1c3cc(C)c(NCC)cc3[o+]c2cc(NCC)c(C)cc12
ethyl sulfate
443.6 6,551 TRUE 1.2 FALSE 59.0 0.0001 - 0.001 0.00001 - 0.0001
FALSE FALSE TRUE N/A 4.2 4.2 0.0 N/A N/A 0.0 -11.9 25261.1 N/A 25261.1 N/A 12.9
793248 Aromatic Amines 1,4-Benzenediamine, N-(1,3-dimethylbutyl)-N’-phenyl- CC(CC(Nc1ccc(cc1)Nc1ccccc1)C)C
268.4 6,952 TRUE 1.1 FALSE 52.2 10 - 100 1 - 10 TRUE FALSE FALSE N/A 4.2 4.2 17.8 N/A N/A 17.8 -6.9 2363.2 N/A 2363.2 6.4 51.9

Unclassified
ENV/JM/MONO(2018)27 │ 69

HAZARD
FOODWEB HAZARD ASSESSMENT FACTOR
AQUATIC TOXICITY ENDOCRINE EFFECTS MODE OF ACTION (MoA) CRITICAL BODY RESIDUE (fish) BIOACTIVITY CHEMCIAL REACTIVITY
(HAF)

USFD
MoA Critical Fish in vivo
Empiri USFD A Unspecifi Carcinogenic in vitro
OASIS USFDA by Body Toxicity Ratio TOX21 Protein DNA DNA alerts for mutagenic Chromosom Water
cal Selected Fish A EDC EDC MoA by USEPA ed Toxicity Ratio Toxicity TOXCAST Protein DNA Is DNA ity (genotox mutagenic RAIDAR RAIDAR Water
Model Fish LC50 Estrogen Androg EDC MoA by USEP Residue >10 and 2014 binding by Is protein binding by AMES, MN and ity al aberration HAF is
CAS Fish LC50 Databa Datab Verharr MOATox by MoA by ASTER Reactivity (CBRnarcosis / Ratio >10 2014 binding by binding by Binder and ity (Ames HAF HAF HAF is
(mg/L) Binding en Database OASIS A Associated Reactive MoA (1=bioactiv OASIS Binder ? OASIS CA by OASIS (Micronucl by OASIS Moderate
LC50 (mg/L) se ase Class Grouping by OASIS CBRfishLC50) ? (bioactivity) OECD OECD ? nongenotox) test) alerts (Water) (Soil) High ?
Binding Assay MOAT with LC50 ? e) v1.3 v.1.3 v.1.3 eus) alerts v1.1 ?
(mg/L) Value Endpo MoA ? alerts by ISS by ISS
ox (mmol/kg) by ISS
int

288880 498.0 14610.8 498.0 Non binder, without


N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 7.2 0.4 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 1.42E-08 2.94E-07 FALSE FALSE
Acylation|Acylation
Acylation|Acylation
>> EsterTRUE
aminolysis
>> Direct
NoorAcylation
alert
thiolysis|Acylation
found
SN1|SN1
Involving >>
a>>
#####
Leaving
Nitrenium
EsterPrimary
aminolysis
group|Acylation
Ion formation|SN1
aromatic
or thiolysis
No>>amine,hydroxyl
alert
Direct
>>
>>
found
Nitrenium
Activated
Acylation
Primary
amine
Ion
aryl
Involving
formation
and
aromatic
esters
H-acceptor-path3-H-acceptor|Primary
its
a derived
Leaving
>>
amine,hydroxyl
Primary
No
esters
group
alert
aromatic
(Genotox)|Structural
>>found
amine
Acetates
2.07E-05
amine
and its derived
4.27E-06
aromatic
alert esters
for genotoxic
amine,
FALSE hydroxyl
carcinogenicity
TRUEamine and its derived esters
63449683 N/A 0.9 0.9 Strong binder, NH2
N/Agroup N/A N/A N/A Class 3 (unspecific
Phenols reactivity)
and N/A
Anilines N/A Ester narcosis FALSE 7.6 0.4 FALSE FALSE N/A 1
65405847 N/A 0.2 0.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Aldehydesreactivity)
N/A N/A Nonpolar narcosis FALSE 8.0 0.4 FALSE FALSE N/A N/A Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Schiff
Schiff
base
>>
base
Direct
formation
formers|Schiff
#####
Acting
with
Simple
Schiff
carbonyl
base
aldehyde
Base
formers
compounds|Schiff
Formers|Schiff
No(Genotox)|Structural
alert
>>found
DirectBase
Acting
Simple
baseFormers
Schiff
formation
alert
aldehyde
for
Simple
Base
>>genotoxic
>>
Direct
Formers|Schiff
Schiff
aldehyde
Acting
Nocarcinogenicity
base
alert
Schiff
formation
found
base
Base
4.47E-05
formers
with
Formers
carbonyl
>>5.83E-07
Direct
>> Mono-carbonyls
compounds
Acting
FALSE
Schiff
>> Aldehydes
Base
TRUEFormers >> Mono aldehydes
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
3.23E-09 2.65E-08 FALSE FALSE
122203 1000.0 123000.0 1000.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotNarcotic
possibleAmine
to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 3.0 1.0 FALSE FALSE N/A 1
66327546 N/A 0.2 0.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Aldehydesreactivity)
N/A N/A Carbonyl reactivity (aldehyde eq. # 1) FALSE 7.9 0.4 FALSE FALSE N/A N/A Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Schiff
Schiff
base
>>
base
Direct
formation
formers|Schiff
#####
Acting
with
Simple
Schiff
carbonyl
base
aldehyde
Baseformers
compounds|Schiff
Formers|Schiff
No(Genotox)|Structural
alert
>>found
DirectBase
Acting
Simple
baseFormers
Schiff
formation
alert
aldehyde
for
Simple
Base
>>genotoxic
>>
Direct
Formers|Schiff
Schiff
aldehyde
Acting
No
carcinogenicity
base
alert
Schiff
formation
found
base
Base
3.42E-05
formers
with
Formers
carbonyl
>>4.46E-07
Direct
>> Mono-carbonyls
compounds
Acting
FALSE
Schiff
>> Aldehydes
Base
TRUEFormers >> Mono aldehydes
15708415 N/A N/A 0.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) #N/A TRUE N/A N/A N/A N/A Active 1 No alert found
No alert found FALSE Radical|Radical
No alert
>> Radical
found
#####mechanism
No alert found
by ROSNoformation|Radical
alert found No alert
>> Radical
found
No alert
mechanism
found
No alert
by ROS
found
formation
N/A >> Polynitroarenes|SN1|SN1
N/A N/A N/A
>> Nucleophilic attack after reduction and nitrenium ion formation|SN1 >> Nucleophilic attack after
No alert found
No alert found FALSE AN2|AN2 >>
SN1|SN1
Michael-type
>>TRUE
Nitrenium
addition,
Primary
Ion
quinoid
formation|SN1
aromatic
structures|AN2
AN2|AN2
amine,hydroxyl
>>>>
Nitrenium
>>
Michael-type
Anthrones|Primary
Michael-type
amine
Ion formation
and
addition,
H-acceptor-path3-H-acceptor|Primary
itsaddition,
derived
>>aromatic
quinoid
Primary
AN2|AN2
quinoid
esters
structures|AN2
amine,hydroxyl
aromatic
(Genotox)|Quinones
structures
>> Michael
0.001356
amine
>>
>>
amine
Quinones|Non-covalent
addition
Michael-type
8.47E-06
aromatic
and
(Genotox)|Structural
toits
thederived
amine,
quinoid
addition,
TRUEesters|Quinones
hydroxyl
type
interaction|Non-covalent
quinoid
FALSE
alert
structures|AN2
amine
for
structures
genotoxic
and its
>>derived
carcinogenicity
Quinones|Non-covalent
Michael
interaction
esters|Quinones
addition
>> DNA
to theintercalation|Non-covalent
quinoid
interaction|Non-covalent
type structures >>interaction
N-Subsituted
>> DNA
Aromatic
intercalation|No
intercalation
Amines|A>>
3081149 0.1 0.0 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible toNarcosis
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 7.4 0.4 FALSE FALSE N/A N/A
71159905 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 1.3 2.3 FALSE FALSE N/A N/A SN2|SN2 >> SN2|SN2
Interchange
>> SN2
reaction
TRUE
reaction
withAN2|AN2
at
sulphur
a sulphur
containing
>>
SN1|SN1
atom|SN2
Michael-type
compounds|SN2
>>>>
TRUE
Nitrenium
SN2
addition,
Aliphatic
reaction
Ion
quinoid
>>formation|SN1
Interchange
at
halogens
a structures|AN2
sulphur
No alert
(Genotox)|Benzenesulfonic
reaction
atom
>>
found
Nitrenium
>> >>
with
Thiols
Aliphatic
Michael-type
sulphur
Ion formation
halogens|Anthrones|Quinones
containing
1-phenoxy-benzene|Aliphatic
addition,
ethers,
>> Secondary
compounds
methylation
SN2|SN2
quinoid structures
aromatic
>>
>>
(Nongenotox)|Quinones
Alkylation,
Thiols
0.002414
halogen|H-acceptor-path3-H-acceptor|Quinones
amine
>>and
Quinones|Non-covalent
nucleophilic
disulfide
3.38E-04compounds
(Genotox)|Structural
subsitution
TRUE interaction|Non-covalent
at
FALSE
sp3-Carbon
alerts for
atom|SN2
both genotoxic
interaction
>> Alkylation,
and
>> DNA
nongenotoxic
nucleophilic
intercalation|Non-covalent
carcinogenicity
subsitution at sp3-Carbon
interactionatom
>> DNA
>> Alpha-Activated
intercalation >>
78513 6.8 41.8 6.8 Non binder, nonNot
cyclic
Active-10000
structure LogRP ER Gene (Reporter
Class 5 (Not
Gene
Reactive
possible
Assay)unspecified
to N/A
classify according
N/A to these rules) OP mediated AChE inhibition TRUE 0.1 23.1 TRUE TRUE Active 1 SN2|SN2 >> SN2|SN2
Nucleophilic
>> SN2
substitution
TRUE
reactionSN2|SN2
at
atsp3
sp3carbon
carbon
>>
NoDNA
atom|SN2
alert
atom|SN2
alkylation|SN2
found
#####
>>
>>Nucleophilic
SN2
No>>
reaction
alert
DNA found
substitution
alkylation
at sp3
No alert
carbon
>>
atfound
Alkylphosphates,
sp3
atomcarbon
>>
No Phosphates
alert
atomfound
Alkylthiophosphates
>>
H-acceptor-path3-H-acceptor
(Thio)Phosphates
No alertand
found
Alkylphosphonates
2.54E-07 1.12E-07 FALSE FALSE
96695 N/A 0.0 0.0 Very strong binder,
N/AOH group
N/A N/A N/A Class 5 (NotPhenols
possible
and
toNarcosis
Anilines
classify according
N/A to these rules) Polar narcosis FALSE 0.0 24524.4 TRUE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found##### No alert found No alert found No alert found No alert found
No alert found 0.007706 2.07E-04 TRUE FALSE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.000218 8.82E-06 FALSE TRUE
22451736 N/A 0.6 0.6 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 10.0 0.3 FALSE FALSE N/A N/A
489861 N/A 0.3 0.3 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 10.2 0.3 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.000481 1.41E-05 FALSE TRUE
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 4.95E-06 2.60E-06 FALSE FALSE
2475458 N/A 29.3 29.3 Strong binder, NH2
N/Agroup N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Alkylation / arylation based reactivity TRUE 5.4 0.6 FALSE FALSE N/A N/A
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
0.000648 5.51E-06 FALSE TRUE
27136738 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.2 19.2 TRUE TRUE N/A N/A
21265509 N/A N/A 0.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) #N/A TRUE N/A N/A N/A N/A N/A N/A No alert found
No alert found FALSE Radical|Radical
No alert
>> Radical
found
#####mechanism
No alert found
by ROS
Noformation|Radical
alert found No alert
>> Radical
found
No alert
mechanism
found
No alert
by ROS
found
formation
N/A >> Polynitroarenes|SN1|SN1
N/A N/A N/A
>> Nucleophilic attack after reduction and nitrenium ion formation|SN1 >> Nucleophilic attack after
No alert found
No alert found FALSE No alert found
Schiff base formers|Schiff
##### No alert base
found
formers
No alert
>>found
Chemicals
No Activated
alert found
H-acceptor-path3-H-acceptor
by P450 toNo
Glyoxal
alert found
|Schiff2.94E-08
base formers
1.43E-07
>> Chemicals
FALSEActivated
FALSEby P450 to Glyoxal >> Ethanolamines (including morpholine)
110918 1.0 14234.0 1.0 Non binder, without
N/AOH or-10000
NH2 group
LogRP ER Gene (Reporter
Class 5 (Not
Gene
Narcotic
possible
Assay)Amine
toNarcosis
classify according
N/A to these rules) Nonpolar narcosis FALSE 0.0 93.3 TRUE FALSE N/A 1
No alert found
No alert found FALSE No alert found
No alert found
##### Structural alert No
for nongenotoxic
alert found No
carcinogenicity|Thiocarbonyl
alert found
H-acceptor-path3-H-acceptor
No alert
(Nongenotox)
found 9.01E-09 1.37E-07 FALSE FALSE
96457 502.0 79928.0 502.0 Non binder, without
N/AOH or-10000
NH2 group
LogRP ER Gene (Reporter
Class 5 (Not
Gene
Reactive
possible
Assay)unspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 10.3 0.3 FALSE FALSE Active 1
1335940 N/A 0.8 0.8 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Nonpolar narcosis TRUE 11.7 0.3 FALSE FALSE N/A N/A Michael Addition|Michael
Michael addition|Michael
Addition
TRUE >>addition
No
Michael
alert>>
found
addition
Polarised
No alert
onfound
conjugated
Alkenes|Michael
##### Nosystems
alertaddition
found
with electron
No>>alert
Polarised
withdrawing
found Alkenes
No group|Michael
alert
>>found
Polarised
No alert
Addition
alkene
found
No alert
>>
- ketones
Michael
found 5.77E-05
addition on1.23E-06
conjugatedFALSE
systems with
TRUEelectron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds
7779308 N/A 0.8 0.8 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Nonpolar narcosis TRUE 11.7 0.3 FALSE FALSE N/A 1 Michael Addition|Michael
Michael addition|Michael
Addition
TRUE >>addition
No
Michael
alert>>
found
addition
Polarised
Michael
onaddition|Michael
conjugated
Alkenes|Michael
##### alpha,beta-unsaturated
systems
addition
addition
with electron
>>
No>>Polarised
alert
Polarised
withdrawing
found
carbonyls
Alkenes-Michael
Alkenes
alpha,beta-unsaturated
(Genotox)|Structural
group|Michael
>> Polarised
alpha,beta-unsaturated
addition|Michael
Addition
alkene
alert
AN2|AN2
carbonyls
>>
-for
ketones
Michael
addition
genotoxic
>>carbonyls
Michael
5.77E-05
addition
>>carcinogenicity
Polarised
addition
on1.23E-06
conjugated
Alkenes-Michael
to activated
FALSE
systems
double
addition
with
TRUE
bonds|AN2
electron
>> Alpha,
withdrawing
>> Michael
beta- unsaturated
addition
group >>toalpha,beta-Carbonyl
ketones
activated double bonds
compounds
>> alpha,
with
beta
polarized
- Unsaturated
doubleCarbonyls
bonds an
87445 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 5.5 0.5 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found No alert found
No alert found 0.001151 9.38E-07 TRUE FALSE
SN2|SN2 >>
SN2|SN2
SN2 Reaction
>> SN2
TRUE
atreaction
a sp3 carbon
AN2|AN2
at sp3atom|SN2
carbon
>>
NoShiff
alert
atom|SN2
>>base
found
SN2
#####
formation
Reaction
>> SN2
Noafter
reaction
alert
at a aldehyde
sp3
found
atcarbon
sp3
Norelease|AN2
alert
carbon
atomfound
>>
atom
Activated
>>
>>
NoShiff
Allyl
alertalkyl
base
acetates
found
H-acceptor-path3-H-acceptor
esters
formation
and
and
related
after
No
thioesters
alert
aldehyde
chemicals
found release
1.44E-06>> Specific
2.65E-07Acetate
FALSE Esters|SN1|SN1
FALSE >> Nucleophilic attack after carbenium ion formation|SN1 >> Nucleophilic attack after carb
15647082 N/A 0.6 0.6 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Nonpolar narcosis TRUE 3.5 0.9 FALSE FALSE N/A N/A
111400 430.0 436000.0 430.0 Non binder, nonNot
cyclic
Active
structure
N/A N/A N/A Class 5 (NotNarcotic
possibleAmine
to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 29.2 0.1 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
Schiff base formers|Schiff
##### No alert base
found
formers
No alert
>>found
Chemicals
No Activated
alert found
H-acceptor-path3-H-acceptor
by P450 toNo Glyoxal
alert found
|Schiff 1.4E-08
base formers
2.88E-07
>> Chemicals
FALSEActivated
FALSEby P450 to Glyoxal >> Ethylenediamines (including piperazine)
4630073 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A N/A Reactive unspecified
N/A N/A Nonpolar narcosis TRUE 5.5 0.5 FALSE FALSE N/A 1 No alert found
No alert found FALSE No alert found
No alert found
##### Halogenated PAH No alert
(naphthalenes,
found Nobiphenyls,
alert found
Nodiphenyls)
alert found
No
(Nongenotox)|Structural
alert found 0.001151 alert
9.38E-07
for nongenotoxic
TRUE carcinogenicity
FALSE
5285609 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 7.3 0.4 FALSE FALSE N/A N/A No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####Nitrenium
No alert
Ion formation|SN1
found No alert>>found
Nitrenium
No alert
Ion formation
found
No alert
>> found
Secondary
No alert found
aromatic
0.008374
amine 1.54E-04 TRUE FALSE
1.08E+08 N/A 0.2 0.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Reactive
or baseline
unspecified
N/A toxicity)N/A Nonpolar narcosis TRUE 10.2 0.3 FALSE FALSE N/A N/A No alert found
No alert found FALSE SN2|SN2 >> NoDNA
alertalkylation|SN2
found
##### No>> alert
DNA found
alkylation
No alert
>>found
Alkylphosphates,
No alert found
Alkylthiophosphates
H-acceptor-path3-H-acceptor
No alertand
found
Alkylphosphonates
0.000198 7.56E-06 FALSE TRUE
No alert found
No alert found FALSE SN1|SN1 >>
Michael
Alkylation
addition|Michael
after
TRUEmetabolically
Polycyclic
addition
Aromatic
formed
>>
SN1|SN1
P450
carbenium
Hydrocarbons
Mediated
>> Alkylation
ionPolycyclic
species|SN1
Activation
(Genotox)|Structural
afterAromatic
metabolically
Polycyclic
to Quinones
>> Alkylation
Hydrocarbons
Aromatic
No
alert
formed
and
alert
for
after
Quinone-type
found
genotoxic
Hydrocarbons
carbenium
metabolically
0.0006
carcinogenicity
Chemicals|Michael
ion formed
species|SN1
4.08E-06
carbenium
FALSE
>>addition
Alkylation
ion species
>>
TRUE
after
P450>>metabolically
Mediated
PolycyclicActivation
Aromatic
formed carbenium
Hydrocarbon
to Quinones
ionand
Derivatives|SN2|SN2
species
Quinone-type
>> Polycyclic
Chemicals
>>
Aromatic
Alkylation,
>> Polycyclic
Hydrocarbon
direct acting
(PAHs)
Derivatives|
epoxides
and het
57976 N/A 0.0 0.0 Non binder, without
N/AOH or NH20group
LogRBATIMES Training
Classset
5 ER
(NotBasesurface
Binding
possible
Model
to N/A
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 1.7 1.8 FALSE FALSE Active 1
95385 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.2 17.5 TRUE TRUE Active 1 No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
0.000553 5.29E-06 FALSE TRUE
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
0.000553 5.29E-06 FALSE TRUE
21652277 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.2 17.5 TRUE TRUE N/A N/A
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Nitrenium
Aromatic
Ion formation|SN1
mono-and
No alert
dialkylamine
>>found
Nitrenium
Aromatic
(Genotox)|Structural
Ion formation
mono-and
Aromatic
>> Tertiary
dialkylamine
mono-
alert
No alert
for
and
aromatic
genotoxic
found
dialkylamine
2.36E-06
amine
carcinogenicity
1.28E-06 FALSE FALSE
91667 16.4 14.3 16.4 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotBasesurface
possible toNarcosis
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 17.8 0.2 FALSE FALSE Active 1
No alert found
No alert found FALSE No alert found
Schiff base formers|Schiff
##### No alert base
found
formers
No alert
>>found
Chemicals
No Activated
alert found
H-acceptor-path3-H-acceptor
by P450 toNo
Glyoxal
alert found
|Schiff4.56E-09
base formers
5.18E-08
>> Chemicals
FALSEActivated
FALSEby P450 to Glyoxal >> Ethylenediamines (including piperazine)
110850 1800.0 23098.1 1800.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 5 (NotNarcotic
possibleAmine
to N/A
classify according
N/A to these rules) Nonpolar narcosis FALSE 81.5 0.0 FALSE FALSE Active 1
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Nitrenium
No alert
Ion formation|SN1
found No alert>>
found
Nitrenium
No alert
Ion formation
found
No alert
>> found
Tertiary
No alert
aromatic
found 0.001251
amine 3.90E-07 TRUE FALSE
3691121 N/A 0.0 0.0 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A N/A Reactive unspecified
N/A N/A Nonpolar narcosis TRUE 2.3 1.3 FALSE FALSE N/A N/A
95545 4.6 3999.5 4.6 Weak binder, NH2 N/A
group-10000 LogRP ER Gene (Reporter
Class 3 (unspecific
Gene
Reactive
Assay)reactivity)
unspecified
N/A N/A Polar narcosis TRUE 0.0 69.1 TRUE TRUE Active 1 No alert found
No alert found FALSE Radical|Radical
SN1|SN1
>> Radical
>>TRUE
Nitrenium
mechanism
Primary
Ion formation|SN1
aromatic
via ROS
Radical|Radical
formation
amine,hydroxyl
>> Nitrenium
(indirect)|Radical
>>
Primary
amine
Radical
Ion formation
and
aromatic
mechanism
H-acceptor-path3-H-acceptor|Primary
its
>>derived
Radical
>>
amine,hydroxyl
Primary
via
AN2|AN2
esters
mechanism
ROS
aromatic
(Genotox)|Structural
formation
>>
amine
Michael
via
1.65E-07
amine
and
ROS
(indirect)|Radical
its
addition
formation
derived
7.84E-07
aromatic
alert
to esters
for
the
(indirect)
genotoxic
amine,
quinoid
>>
FALSE
Radical
>>
hydroxyl
type
Single-Ring
carcinogenicity
mechanism
FALSE
structures|AN2
amineSubstituted
and
via its
ROS
>>derived
Michael
formation
Primary
esters
addition
Aromatic
(indirect)
to the
Amines|SN1|SN1
>>quinoid
Single-Ring
type structures
Substituted
>> Nucleophilic
>>Primary
Substituted
attack
Aromatic
Anilines
after metabolic
Amines|SN1|SN
nitren
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
7.19E-08 1.15E-06 FALSE FALSE
60004 41.0 43700000.0 41.0 Non binder, non cyclic
N/A structure
-10000 LogRP ER Gene (Reporter
Class 5 (Not
Gene
Reactive
possible
Assay)unspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 21.6 0.1 FALSE FALSE N/A 1
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Iminium
NoIon
alert
Formation|SN1
found No alert
>>found
IminiumNo
Ionalert
Formation
found
H-acceptor-path3-H-acceptor
>> Aliphatic
No alert
tertiary
found
amines
8.85E-09 1.42E-07 FALSE FALSE
64028 N/A 43700000.0 43700000.0 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 149706.7 0.0 FALSE FALSE N/A N/A
6408726 N/A 0.2 0.2 Non binder, impaired
N/A OH or
N/A
NH2 group
N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Alkylation / arylation based reactivity TRUE 3.5 0.9 FALSE FALSE N/A N/A No alert found
No alert found FALSE AN2|AN2 >>
NoMichael-type
alert found
#####
addition,
Quinones
quinoid
(Genotox)|Structural
structures|AN2
AN2|AN2 >> >>Michael-type
alert
Anthrones|Quinones
Michael-type
for genotoxic
addition,
1-phenoxy-benzene|H-acceptor-path3-H-acceptor|Quinones
addition,
carcinogenicity
quinoid
AN2|AN2
quinoid
structures|AN2
structures
>> Michael
0.002267
>>
>>Quinones|Non-covalent
addition
Michael-type
1.75E-04
to the quinoid
addition,
TRUE type
interaction|Non-covalent
quinoid
FALSE
structures|AN2
structures >> Quinones|Non-covalent
Michael
interaction
addition
>> DNA
to theintercalation|Non-covalent
quinoid
interaction|Non-covalent
type structures >>interaction
N-Subsituted
>> DNA
Aromatic
intercalation|No
intercalation
Amines>>
No alert found
No alert found FALSE AN2|AN2 >>
Schiff
Schiff
base
baseformers|Schiff
TRUE
formation|AN2
No alert
base
found
>> Schiff
formers
AN2|AN2
base
>> Direct
formation
>> Schiff
Acting
No>>
base
alert
Dicarbonyl
Schiff
formation|AN2
found
H-acceptor-path3-H-acceptor
Basecompounds
Formers|Schiff
>>
No Schiff
alert found
base
base0.004318
formation
formers >>
>>
5.78E-03
Direct
Dicarbonyl
Acting
TRUE
compounds
Schiff Base
FALSE
Formers >> Alpha-beta-dicarbonyl
463401 N/A 0.1 0.1 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 7.5 0.4 FALSE FALSE Active 1
No alert found
No alert found FALSE AN2|AN2 >>
NoMichael-type
alert found
#####
addition,
Quinones
quinoid
(Genotox)|Structural
structures|AN2
No alert found>>alert
Anthrones|Quinones
Michael-type
for genotoxic
H-acceptor-path3-H-acceptor|Quinones
addition,
carcinogenicity
AN2|AN2
quinoid structures
>> Michael
0.00047
>> Quinones|Non-covalent
addition
1.35E-05
to the quinoid
FALSEtype
interaction|Non-covalent
TRUE
structures|AN2 >> Michael
interaction
addition
>> DNA
to theintercalation|Non-covalent
quinoid type structures >>interaction
N-Subsituted
>> DNA
Aromatic
intercalation
Amines>>
19286750 N/A 0.0 0.0 Strong binder, OH
N/A
group N/A N/A N/A Class 2 (less
Reactive
inert compounds)
unspecified
N/A N/A Alkylation / arylation based reactivity TRUE 1.2 2.6 FALSE FALSE N/A N/A
No alert found
Acylation|Acylation
FALSE>> Direct
Non-covalent
AcylationSN1|SN1
Involving
interaction|Non-covalent
>>
a TRUE
Leaving
Nitrenium
Aromatic
group|Acylation
Ion interaction
formation|SN1
mono-and
No>>
>>
alert
Direct
dialkylamine
DNA
>>found
Nitrenium
intercalation|Non-covalent
Acylation
Aromatic
(Genotox)|Coumarins
Ion
Involving
formation
mono-and
Aromatic
a Leaving
>> Tertiary
dialkylamine|Coumarins
interaction
mono-
No
and
group
alert
Furocoumarins
and
aromatic
>>found
>>
dialkylamine|Coumarins
Acetates
DNA
7.19E-07
amine
intercalation
(Genotox)|Structural
and 6.10E-07
Furocoumarins
>> Coumarins|Radical|Radical
andFALSE
Furocoumarins|H-acceptor-path3-H-acceptor
alert forFALSE
genotoxic carcinogenicity
>> Radical mechanism via ROS formation (indirect)|Radical >> Radical mechanism via R
91441 N/A 15.2 15.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Carbonyl based reactivity TRUE 5.6 0.5 FALSE FALSE N/A 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.000268 8.72E-06 FALSE TRUE
25428437 N/A 0.1 0.1 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 1 (narcosis
Basesurface
or baseline
N/A
narcotics
toxicity)N/A Nonpolar narcosis FALSE 9.7 0.3 FALSE FALSE N/A N/A
122394 2.2 12.2 2.2 Non binder, without
N/AOH or-10000
NH2 group
LogRP ER Gene (Reporter
Class 1 (narcosis
Gene
Basesurface
Assay)
or baseline
Narcosis
narcotics
toxicity)N/A Nonpolar narcosis FALSE 3.3 0.9 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
AN2|AN2 >> Michael
9.68E-05
addition
1.44E-05
to the quinoid
FALSEtype TRUE
structures|AN2 >> Michael addition to the quinoid type structures >> N-Subsituted Aromatic Amines
No alert found
No alert found FALSE AN2|AN2 >>
NoMichael-type
alert found
#####
addition,
Quinones
quinoid
(Genotox)|Structural
structures|AN2
No alert found>>alert
Anthrones|Quinones
Michael-type
for genotoxic
H-acceptor-path3-H-acceptor|Quinones
addition,
carcinogenicity
No
quinoid
alert structures
found 0.001438
>> Quinones|Non-covalent
2.38E-05 TRUE interaction|Non-covalent
FALSE interaction >> DNA intercalation|Non-covalent interaction >> DNA intercalation >>
81481 N/A 0.0 0.0 Strong binder, OH
N/A
group N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Alkylation / arylation based reactivity TRUE 0.8 3.9 FALSE FALSE N/A 1
108463 40.0 22.2 40.0 Weak binder, OHN/A
group -10000 LogRP ER Gene (Reporter
Class 2 (less
GenePhenols
inert
Assay)
compounds)
and N/A
Anilines N/A Polar narcosis FALSE 0.5 6.5 FALSE FALSE Active 1 No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
AN2|AN2 >> Michael-type
9.82E-08 5.76E-07
addition to FALSE
quinoid structures|AN2
FALSE >> Michael-type addition to quinoid structures >> Phenols
No alert found
No alert found FALSE No alert found
Michael addition|Michael
##### No alertaddition
found >>
NoP450
alert found
Mediated
NoActivation
alert found
H-acceptor-path3-H-acceptor
to Quinones
AN2|AN2
and Quinone-type
>> Michael-type
1.7E-07
Chemicals|Michael
8.29E-07
addition to FALSE
quinoid
addition
structures|AN2
FALSE
>> P450 Mediated
>> Michael-type
Activationaddition
to Quinones
to quinoid
and Quinone-type
structures >>Chemicals
Phenols >> Hydroquinones
87661 N/A 27.6 27.6 Weak binder, OHN/A
group N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Polar narcosis TRUE 0.3 9.6 FALSE FALSE N/A 1
No alert found
No alert found FALSE No alert found
SN1|SN1 >>#####
Nitrenium
Aromatic
Ion formation|SN1
mono-and
No alert
dialkylamine
>>found
Nitrenium
Aromatic
(Genotox)|Structural
Ion formation
mono-and
Aromatic
>> Tertiary
dialkylamine
mono-
alert
No alert
for
and
aromatic
genotoxic
found
dialkylamine
1.88E-06
amine
carcinogenicity
4.70E-06 FALSE FALSE
121697 0.2 88.2 0.2 Non binder, without
N/AOH or-10000
NH2 group
LogRP ER Gene (Reporter
Class 5 (Not
Gene
Basesurface
possible
Assay) toNarcosis
classify
narcoticsaccording
N/A to these rules) Nonpolar narcosis FALSE 0.0 147.3 TRUE FALSE Active 1
2387033 N/A 0.0 0.0 non binder N/A N/A N/A N/A N/A Reactive unspecified
N/A N/A Hydrazine based reactivity TRUE 0.2 13.1 TRUE TRUE N/A N/A No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
H-acceptor-path3-H-acceptor
No alert found 0.002292 8.96E-05 TRUE FALSE
SN2|SN2 >>
SN2|SN2
Nucleophilic
>> SN2substitution
TRUE
reactionSN2|SN2
at
atsp3
sp3carbon
carbon
>>
SN2|SN2
Alkylation
atom|SN2
atom|SN2
>>by
TRUE
SN2
>>
>>
epoxide
Nucleophilic
SN2
atAliphatic
anreaction
metabolically
sp3 Carbon
halogens
substitution
at sp3
SN2|SN2
atom|SN2
formed
carbon
(Genotox)|Structural
at sp3
>>
after
atom
>>
Alkylation
carbon
E2
SN2
>>
Aliphatic
reaction|SN2
Alkyl
atatom
an
byalert
halides
sp3
epoxide
halogens
>>Aliphatic
for
Alkyl
Carbon
>>
genotoxic
metabolically
halides
Alkylation
halogen
atom
No carcinogenicity
alert
>>byAliphatic
found
formed
epoxide
1.23E-08
after
halides
metabolically
E2 reaction|SN2
1.06E-08
formedFALSE
>>
after
Alkylation
E2 reaction
FALSE
by epoxide
>> Monohaloalkanes|SN2
metabolically formed
>>after
Alkylation,
E2 reaction
nucleophilic
>> Monohaloalkanes|SN2
substitution at sp3-carbon
>> Alkylation,
atom|SN2 nucleop
>> A
74884 1.2 341.2 1.2 Non binder, non cyclic
N/A structure
N/A N/A N/A Class 5 (NotReactive
possibleunspecified
to N/A
classify according
N/A to these rules) Nonpolar narcosis TRUE 0.0 138.8 TRUE TRUE N/A N/A
No alert found
No alert found FALSE AN2|AN2 >>
SN1|SN1
Michael-type
>>TRUE
Nitrenium
addition,
Nitro-aromatic
Ion
quinoid
formation|SN1
structures|AN2
AN2|AN2
(Genotox)|Quinones
>>>>
Nitrenium
>>
Michael-type
Anthrones|Nitro-aromatic|Quinones
Michael-type
Ion
(Genotox)|Structural
formation
addition,
H-acceptor-path3-H-acceptor|Nitro-aromatic|Quinones
addition,
>>quinoid
Aromatic
No
quinoid
alert
alert
structures|AN2
for
nitro
structures
found
genotoxic
0.001669
>>
carcinogenicity
>>Quinones|Non-covalent
Michael-type
3.62E-03 addition,
TRUE interaction|Non-covalent
quinoid
FALSE structures >> Quinones|Non-covalent
interaction >> DNA intercalation|Non-covalent
interaction|Non-covalent interaction >> DNA intercalation|No
intercalation >>
15791783 N/A 0.1 0.1 Very strong binder,
N/AOH group
N/A N/A N/A Class 3 (unspecific
Reactivereactivity)
unspecified
N/A N/A Alkylation / arylation based reactivity TRUE 6.4 0.5 FALSE FALSE N/A 1
No alert found
No alert found FALSE No alert found
No alert found
##### No alert found No alert found No alert found
No alert found
No alert found 0.009386 4.87E-04 TRUE FALSE
85609 1000.0 0.0 1000.0 Very strong binder,
N/AOH group
N/A N/A N/A Class 5 (NotPhenols
possibleand
to N/A
Anilines
classify
uncoupler
according
of to
OPthese rules) Polar narcosis FALSE 4676.6 0.0 FALSE FALSE N/A 1
52474609 N/A 0.2 0.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Aldehydesreactivity)
N/A N/A Carbonyl reactivity (aldehyde eq. # 1) FALSE 8.0 0.4 FALSE FALSE N/A N/A Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Schiff
Schiff
base
>>
base
Direct
formation
formers|Schiff
#####
Acting
with
Simple
Schiff
carbonyl
base
aldehyde
Base
formers
compounds|Schiff
Formers|Schiff
No(Genotox)|Structural
alert
>>found
DirectBase
Acting
Simple
baseFormers
Schiff
formation
alert
aldehyde
for
Simple
Base
>>genotoxic
>>
Direct
Formers|Schiff
Schiff
aldehyde
Acting
Nocarcinogenicity
base
alert
Schiff
formation
found
base
Base
2.86E-05
formers
with
Formers
carbonyl
>>4.28E-07
Direct
>> Mono-carbonyls
compounds
Acting
FALSE
Schiff
>> Aldehydes
Base
TRUEFormers >> Mono aldehydes
SNAr|SNArSNAr|SNAr
>> Nucleophilic
>> Nucleophilic
TRUE
aromatic substitution
Noaromatic
alert found
substitution|SNAr
No
on activated
alert found
#####
aryl and
>>NoNucleophilic
heteroaryl
alert found
compounds|SNAr
aromatic
No alert found
substitution
>>NoNucleophilic
>>
alert
Activated
found
1-phenoxy-benzene
aromatic
halo-benzenes
No
substitution
alert foundon0.000205
activated aryl
5.16E-06
and heteroaryl
FALSEcompounds
TRUE >> Activated aryl and heteroaryl compounds
58965665 N/A 0.0 0.0 Non binder, MW>500
Not Active N/A N/A N/A Class 4 (Compounds
Basesurface andN/A
narcotics
groups of compounds
N/A acting by a specific mechanism)
Nonpolar narcosis FALSE 0.0 ########### TRUE FALSE N/A N/A
52475862 N/A 0.2 0.2 Non binder, without
N/AOH or N/A
NH2 group
N/A N/A Class 3 (unspecific
Aldehydesreactivity)
N/A N/A Carbonyl reactivity (aldehyde eq. # 1) FALSE 8.0 0.4 FALSE FALSE N/A N/A Schiff base Schiff
formation|Schiff
Base Formers|Schiff
TRUE
base formation
No
Base
alert
>>
Formers
found
Schiff
Schiff
base
>>base
Direct
formation
formers|Schiff

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