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Diss Factsheets
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EC number: 202-112-7 | CAS number: 91-97-4
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
![](https://echa.europa.eu./o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_environmental-fate-and-pathways.png)
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance and its relevant degradation products decompose rapidly
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARS R.6
- Version / remarks:
- 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (1994-2013 ACD/Labs)
- GLP compliance:
- not specified
- Type of method:
- other: estimation by calculation
- Media:
- other: estimation by calculation
- Specific details on test material used for the study:
- SMILES: O=C=Nc1ccc(cc1C)c2ccc(N=C(=O))c(C)c2
- Radiolabelling:
- no
- Test temperature:
- not appicable
- Details on study design: HPLC method:
- not appicable
- Analytical monitoring:
- no
- Details on sampling:
- not applicable (Koc estimation by calculation)
- Details on matrix:
- not applicable (Koc estimation by calculation)
- Details on test conditions:
- not applicable (Koc estimation by calculation)
- Computational methods:
- Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (1994-2013 ACD/Labs)
Input parameter: SMILES code - Key result
- Type:
- Koc
- Value:
- 1
- pH:
- 1
- Temp.:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 1
- pH:
- 2
- Temp.:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 3.03
- pH:
- 3
- Temp.:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 61.9
- pH:
- 4
- Temp.:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 258
- pH:
- 5
- Temp.:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 347
- pH:
- 6
- Temp.:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 359
- pH:
- 7
- Temp.:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 361
- pH:
- 8
- Temp.:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 361
- pH:
- 9
- Temp.:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 361
- pH:
- 10
- Temp.:
- 25 °C
- Details on results (HPLC method):
- not applicable (Koc estimation by calculation)
- Adsorption and desorption constants:
- not applicable (Koc estimation by calculation)
- Transformation products:
- not specified
- Details on results (Batch equilibrium method):
- not applicable (Koc estimation by calculation)
- Conclusions:
- The Koc of 4,4'-bi-o-toluidine (TODA) was estimated by calculation to be 1, 1, 3.03, 61.9, 258, 347, 359, 361, 361 and 361 at pH 1, 2, 3, 4, 5, 6, 7, 8, 9 and 10, respectively (all values at 25 °C).
- Executive summary:
The Koc of 4,4'-bi-o-toluidine (TODA) was estimated by calculation to be 1, 1, 3.03, 61.9, 258, 347, 359, 361, 361 and 361 at pH 1, 2, 3, 4, 5, 6, 7, 8, 9 and 10, respectively (all values at 25 °C).
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using estimated or experimentally derived log Kow
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- SMILES: O=C=Nc1ccc(cc1C)c2ccc(N=C(=O))c(C)c2
- Test temperature:
- 25 °C
- Computational methods:
- - Other: log Kow used for estimation: 6.05 (estimated by KOCWIN)
- Key result
- Type:
- Koc
- Value:
- 178 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 5.25 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Validity criteria fulfilled:
- yes
- Conclusions:
- Using KOCWIN v2.00 the log KOC of the test item was calculated to be 5.2504 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logKoc was calculated using KOCWIN v2.00 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOCWIN v2.00 the log KoC of the test item was calculated to be 5.2504 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model isapplicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model isrelevant for theregulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using estimated or experimentally derived log Kow
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- SMILES: Nc(c(cc(c(ccc(N)c1C)c1)c2)C)c2
- Test temperature:
- 25 °C
- Computational methods:
- - Other: log Kow used for estimation: 2.34 (experimental database of KOCWIN)
- Key result
- Type:
- Koc
- Value:
- 150 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 2.176 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Validity criteria fulfilled:
- yes
- Conclusions:
- Using KOCWIN v2.00 the log KOC of the test item was calculated to be 2.1762 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logKoc was calculated using KOCWIN v2.00 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOCWIN v2.00 the log KoC of the test item was calculated to be 2.1762 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model isapplicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model isrelevant for theregulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- SMILES: O=C=Nc1ccc(cc1C)c2ccc(N=C(=O))c(C)c2
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 427 600 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 5.631 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Validity criteria fulfilled:
- yes
- Conclusions:
- Using KOCWIN v2.00 the log KOC of the test item was calculated to be 5.6311 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logKoc was calculated using KOCWIN v2.00 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOCWIN v2.00 the log KoC of the test item was calculated to be 5.6311 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model isapplicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model isrelevant for theregulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- SMILES: Nc(c(cc(c(ccc(N)c1C)c1)c2)C)c2
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 3 190 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Key result
- Type:
- log Koc
- Value:
- 3.504
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Validity criteria fulfilled:
- yes
- Conclusions:
- Using KOCWIN v2.00 the log KOC of the test item was calculated to be 3.5038 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logKoc was calculated using KOCWIN v2.00 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOCWIN v2.00 the log KoC of the test item was calculated to be 3.5038 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model isapplicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model isrelevant for theregulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Referenceopen allclose all
KOCWIN Program (v2.00) Results:
SMILES : O=C=Nc1ccc(cc1C)c2ccc(N=C(=O))c(C)c2
CHEM :
MOL FOR: C16 H12 N2 O2
MOL WT : 264.28
Koc Estimate from Log Kow:
Log Kow (KOWWIN estimate) |
6.05 |
Non-Corrected Log Koc (0.8679 logKow - 0.0004) |
5.2504 |
Fragment Correction(s): |
None |
Corrected Log Koc |
5.2504 |
Estimated Koc: 1.78E+5 L/kg
KOCWIN Program (v2.00) Results:
SMILES : Nc(c(cc(c(ccc(N)c1C)c1)c2)C)c2
CHEM :
MOL FOR: C14 H16 N2
MOL WT : 212.30
Koc Estimate from Log Kow:
Log Kow (experimental DB) |
2.34 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
2.2194 |
Fragment Correction(s): |
|
2 Nitrogen to non-fused aromatic ring |
-0.0432 |
Corrected Log Koc |
2.1762 |
Estimated Koc: 150 L/kg
KOCWIN Program (v2.00) Results:
SMILES : O=C=Nc1ccc(cc1C)c2ccc(N=C(=O))c(C)c2
MOL FOR: C16 H12 N2 O2
MOL WT : 264.28
Koc Estimate from MCI:
First Order Molecular Connectivity Index |
9.651 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
5.6311 |
Fragment Correction(s) |
NONE |
Corrected Log Koc |
5.6311 |
Estimated Koc: 4.276e+005 L/kg
KOCWIN Program (v2.00) Results:
SMILES : Nc(c(cc(c(ccc(N)c1C)c1)c2)C)c2
MOL FOR: C14 H16 N2
MOL WT : 212.30
Koc Estimate from MCI:
First Order Molecular Connectivity Index |
7.575 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
4.5488 |
Fragment Correction(s): |
|
2 Nitrogen to non-fused aromatic ring |
-1.0450 |
Corrected Log Koc |
3.5038 |
Estimated Koc: 3190 L/kg
Description of key information
Results from QSAR computations indicate that the estimated log Koc of the substance is 5.6311, thus indicating that adsorption of the test substance to solid soil phase is expected. However, TODI can be expected to have no or low potential for adsorption as well as TODI and its relevant degradation products decompose rapidly.
Key value for chemical safety assessment
Additional information
An experimental determination of the Soil Adsorption Coefficient (Koc) of TODI is technically not feasible, because of the very fast hydrolysis of the substance (see IUCLID Section 5.1.2, Hydrolysis as a function of pH).Further, due to the very low water solubility a test is technical not feasible.
The soil adsorption coefficient (Koc) was
calculated using EPI Suite KOCWIN v2.00 program. Using the molecular
connectivity index (MCI) method the Koc was calculated to be 427600 L/kg
and log Koc to be 5.6311 respectively. Using the Kow method the Koc was
calculated to be 178000 L/kg and Log Koc to be 5.2504 respectively. The
logKoc of 5.6311 L/kg was regarded as worst case assumption. These
values are only of theoretical interest as TODI was found to be
hydrolytically unstable.
The log Koc of TODA (4,4'-bi-o-toluidine; the product of hydrolysis of
TODI) at 25 °C was estimated to be 3190 L/kg (MCI
method) or 150 L/kg (Kow method) using KOWWIN of EPI
Suite. The corresponding log Koc values are 3.50 (MCI method) or 2.18
(Kow method).
Based on the calculated data the adsorption
(to sediment, to soil) of the product of hydrolysis of TODI can be
assumed to be very low or negligible.
Furthermore, the Koc values of TODI's hydrolysis degradation product
TODA were estimated by further calculation (ACD/Labs) to be 1, 1, 3.03,
61.9, 258, 347, 359, 361, 361 and 361 at pH 1, 2, 3, 4, 5, 6, 7, 8, 9
and 10, respectively (all values at 25 °C).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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