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EC number: 202-728-6 | CAS number: 99-08-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- documentation insufficient for assessment
- Remarks:
- Only secondary literature
- Justification for type of information:
- Due to insufficient reporting of the experimental details, this study was rated with a Klimisch score of 4 (‘not assignable’). As none of the available studies can serve as a key study with a sufficiently detailed reporting justifying a Klimisch score of 1 or 2 for the given endpoint, several independent sources were used in a weight of evidence approach. The combined data from handbooks or collection of data provide experimental values in a similar range, supporting the reliability of the result.
- Principles of method if other than guideline:
- seconday literature; data extracted from Deno and Berkheimer (1960)
- GLP compliance:
- not specified
- Type of method:
- other: not specified
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 3-Nitrotoluene
- Analytical purity: no data - Type:
- log Pow
- Partition coefficient:
- 2.44
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not reported
- Executive summary:
Hine, J., 1975 (seconday literature: data extracted from Deno and Berkheimer, 1960)
The logKow of 3-nitrotoluene was experimentally determined and found to be 2.44 at 25 °C (the corresponding pH value was not reported).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- documentation insufficient for assessment
- Remarks:
- Original reference not available
- Justification for type of information:
- Due to insufficient reporting of the experimental details, this study was rated with a Klimisch score of 4 (‘not assignable’). As none of the available studies can serve as a key study with a sufficiently detailed reporting justifying a Klimisch score of 1 or 2 for the given endpoint, several independent sources were used in a weight of evidence approach. The combined data from handbooks or collection of data provide experimental values in a similar range, supporting the reliability of the result.
- Principles of method if other than guideline:
- method: flask method
- GLP compliance:
- not specified
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 3-Nitrotoluene
- Analytical purity: not reported - Analytical method:
- photometric method
- Type:
- log Pow
- Partition coefficient:
- 2.45
- Temp.:
- 25 °C
- Remarks on result:
- other: The corresponding pH value was not reported.
- Executive summary:
Sangster, J., 1988
The logKow of 3-nitrotoluene was experimentally determined using the flask method and found to be 2.45 at 25 °C (the corresponding pH value was not reported).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- documentation insufficient for assessment
- Justification for type of information:
- Due to insufficient reporting of the experimental details, this study was rated with a Klimisch score of 4 (‘not assignable’). As none of the available studies can serve as a key study with a sufficiently detailed reporting justifying a Klimisch score of 1 or 2 for the given endpoint, several independent sources were used in a weight of evidence approach. The combined data from handbooks or collection of data provide experimental values in a similar range, supporting the reliability of the result.
- Principles of method if other than guideline:
- experimental value, determined using reversed HPLC
- GLP compliance:
- not specified
- Type of method:
- other: not specified
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 3-Nitrotoluene
- Analytical purity: no data - Type:
- log Pow
- Partition coefficient:
- 2.4
- Remarks on result:
- other: Temperature and pH not reported. It is assumed that the logKow was determined under normal conditions.
- Executive summary:
Deneer, 1987
The LogPow of 3-nitrotoluene is 2.4. Temperature and pH are not reported.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Due to insufficient reporting of the experimental details, this study was rated with a Klimisch score of 4 (‘not assignable’). As none of the available studies can serve as a key study with a sufficiently detailed reporting justifying a Klimisch score of 1 or 2 for the given endpoint, several independent sources were used in a weight of evidence approach. The combined data from handbooks or collection of data provide experimental values in a similar range, supporting the reliability of the result.
- Principles of method if other than guideline:
- secondary peer reviewed source, valid collection of data
- GLP compliance:
- not specified
- Type of method:
- other: not specified
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 3-Nitrotoluene
- Analytical purity: no data - Type:
- log Pow
- Partition coefficient:
- 2.4
- Remarks on result:
- other: Temperature and pH not reported. It is assumed that the logKow was determined under normal conditions.
- Executive summary:
Merck Index, 2006 -2008
The LogPow of 3-nitrotoluene is 2.4. Temperature and pH are not reported.
Referenceopen allclose all
Temperature and pH are not reported. They are assumed to be taken under normal conditions.
Description of key information
The individual study reports (data from handbooks or collection of data) show some deficiencies with respect to the comprehensiveness of the experimental details. Therefore, a reliability of 1 or 2 and thus adequacy as key study was not assignable for any of the individual studies. Consequently, the studies were assigned a Klimisch score of 4 (according to guidance document R.4, ‘not assignable: studies or data […] which are only listed in short abstracts or secondary literature (books, reviews, etc.)). As the individual studies report values are in a similar range, collectively, these studies can be used to conclude on this endpoint and to satisfy the information requirement.
The partition coefficient of 3-nitrotoluene was determined in a series of experimental studies and found to be in the same range: 2.4-2.45.
Merck Index, 2006 -2008
The LogPow of 3-nitrotoluene is 2.4. Temperature and pH are not reported.
Deneer, 1987
The LogPow of 3-nitrotoluene is 2.4. Temperature and pH are not reported.
Sangster, J., 1988
The logKow of 3-nitrotoluene was experimentally determined using the flask method and found to be 2.45 at 25 °C (the corresponding pH value was not reported).
Hine, J., 1975 (seconday literature: data extracted from Deno and Berkheimer, 1960)
The logKow of 3-nitrotoluene was experimentally determined and found to be 2.44 at 25 °C (the corresponding pH value was not reported).
The weight of evidence is further supported by calculated data (QSAR and non-QSAR calculations) as well as cited experimental logKow values:
- 3.36 (QSAR, Bayer Industry Services, 2006)
- 2.42 (QSAR, Hansch, 1995)
- 2.42 (observed value, Abraham 1994) and 2.49 (calculated value, Abraham 1994)
- 2.42 (Cronin, 2001, measured value cited from an unknown primary source)
- 2.534 (BUA report, measured value cited)
The logKow value by Sangster, J., 1988 was chosen as key value for chemical safety assessment as the corresponding temperature and method were reported.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.45
- at the temperature of:
- 25 °C
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