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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
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Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance decomposes
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- estimation by calculation
- GLP compliance:
- no
- Type of method:
- other: estimation by calculation
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.34
- Remarks on result:
- other: estimated by calculation
- Conclusions:
- The partition coefficient of 4,4'-bi-o-toluidine (TODA) was calculated to be 2.34.
- Executive summary:
The partition coefficient of 4,4'-bi-o-toluidine (TODA) was calculated to be 2.34.
- Endpoint:
- partition coefficient
- 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: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: Nc(c(cc(c(ccc(N)c1C)c1)c2)C)c2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.018
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item was calculated to be 3.0176 at 25 °C. The substance is within the applicability domain of the model. In addition, the logPow value was estimated to be 2.34 (expert database match) using KOWWIN of EPI Suite.
- Executive summary:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 3.0176 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 jsutification 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:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: O=C=N/c1ccc(cc1C)c2ccc(\N=C=O)c(C)c2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.052
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAE predicted value. The substance is not within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item was calculated to be 6.0516 at 25 °C. The substance is not within the applicability domain of the model due to fast hydrolysis of the substance. Thus the estimation may be less accurate.
- Executive summary:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 6.0516 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 is applicable to the query 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
KOWWIN Program (v1.68) Results:
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
12 |
Aromatic Carbon |
0.2940 |
3.5280 |
Frag |
2 |
-N [aliphatic N, one aromatic attach] |
-0.9170 |
-1.8340 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow |
|
|
|
= 3.0176 |
KOWWIN Program (v1.68) Results:
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
12 |
Aromatic Carbon |
0.2940 |
3.5280 |
Frag |
2 |
-N=C=O [isocyanate, aromatic attach] |
0.6000** |
1.2000 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow |
|
|
|
= 6.0516 |
Note: An estimated coefficient (**) used.
Description of key information
The result was determined by QSAR estimation with the programme EPIWIN using KOWWIN v1.68 that is recommended in the REACH Guidance on information requirements and chemical safety assessment (2008), Chapter R.7.1.7.3, Table R.7.1-21.The log Kow of TODI was calculated to be 6.0516. Additionally, the log KOW of the degradation product TODA was calculated to be 3.0176 (KOWWIN v1.68 estimate) or 2.34 (expert database match) using KOWWIN of EPISuite.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.052
- at the temperature of:
- 25 °C
Additional information
An experimental determination of the partition coefficient 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).
The result was determined by QSAR estimation with the programme EPIWIN using KOWWIN v1.68 that is recommended in the REACH Guidance on information requirements and chemical safety assessment (2008), Chapter R.7.1.7.3, Table R.7.1-21.The log Kow of TODI was calculated to be 6.0516. Additionally, the log KOW of the degradation product TODA was calculated to be 3.0176 (KOWWIN v1.68 estimate) or 2.34 (expert database match) using KOWWIN of EPISuite.
By applying published data of a supporting substance ( methylenediphenyl diisocyanate) the log Pow of TODI can be estimated to be in a range similar to the supporting substance, because of the analogy of their molecular structures. The log Pow of the supporting substance (Methylenediphenyl diisocyanate, CAS 26447-40-5, EINECS 247-714-0) was found to be 4.5 measured by HPLC, which is in quite good accordance with the calculated value. Additionally the partition coefficient of TODI's hydrolysis degradation product TODA (3,3'-Dimethylbenzidine) was reported to be 2.34.
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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