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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Original reference not available
Justification for type of information:
Due to insufficient reporting of the details of the QSAR calculation, 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 and calculations provide values in a similar range, supporting the reliability of the result.
Principles of method if other than guideline:
(calculated): with SRC-KOWWIN v.1.66, 2000
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.36
Temp.:
20 °C
Remarks on result:
other: calculation: pH value was not taken into account
Executive summary:

Bayer AG, 2002


The logPow of 4-nitrotoluene was calculated with SRC-KOWWIN v.1.66, 2000 and reported as 2.36 at 20 °C.

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: original reference not available
Justification for type of information:
Due to insufficient reporting of the details of, this handbook entry 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 and calculations provide values in a similar range, supporting the reliability of the result.
Principles of method if other than guideline:
no data
GLP compliance:
no
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.42
Remarks on result:
other: pH value and temperature were not reported
Executive summary:

Hansch, 1979


The logPow of 4-nitrotoluene is reported as 2.42.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Original reference not available
Justification for type of information:
Due to insufficient reporting of the details of the QSAR calculation, 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 and calculations provide values in a similar range, supporting the reliability of the result.
Principles of method if other than guideline:
no data
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.37
Remarks on result:
other: calculation: temperature and pH value were not taken into account
Executive summary:

Verhaar, 1992, cited in Katritzky, 2001 (QSAR)


The logPow of 4-nitrotoluene is reported as 2.37.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: 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:
other (measured)
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.42
Remarks on result:
other: temperature and pH value were not reported
Executive summary:

Lide, 1999 


The logPow of 4-nitrotoluene is reported as 2.42 (temperature and pH value were not reported).

Endpoint:
partition coefficient
Type of information:
not specified
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
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.3
Remarks on result:
other: Temperature and pH value were not reported. It is not clear if this value was measured or calculated.
Executive summary:

Merck Index, 2006


The logPow of 4-nitrotoluene is reported as 2.3. Temperature and pH were not reported. It is not clear if this value was measured or calculated.

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
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:
no data
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.43
Remarks on result:
other: temperature and pH value were not reported

The authors do not indicate whether octanol-water partition coefficient was experimentally determined or calculated.

Executive summary:

Tokai, 2001


The logPow of 4-nitrotoluene is reported as 2.43 (temperature and pH value were not reported).The authors do not indicate whether octanol-water partition coefficient was experimentally determined or calculated.

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Original report 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:
no data
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.34
Remarks on result:
other: temperature and pH value were not reported
Executive summary:

Wang Y, 1998 (cited in "Wood CA (1994), 2nd Ann.SPMD Workshop, Missouri")


The logPow of 4-nitrotoluene is reported as 2.34 (temperature and pH value were not reported).

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Original report 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:
no data
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.52
Remarks on result:
other: temperature and pH value were not reported
Executive summary:

Wang Z, 2002


The logPow of 4-nitrotoluene is reported as 2.52 (temperature and pH value were not reported).

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: 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 and calculations provide values in a similar range, supporting the reliability of the result.
Principles of method if other than guideline:
no data
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.53
Remarks on result:
other: temperature and pH value were not reported
Executive summary:

Zhao, 1993


The logPow of 4-nitrotoluene is reported as 2.53 (temperature and pH value were not reported).

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification
Justification for type of information:
Due to insufficient reporting of the details of the QSAR calculation, 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 and calculations provide values in a similar range, supporting the reliability of the result.
Principles of method if other than guideline:
(calculated)
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.38
Remarks on result:
other: calculation: temperature and pH value were not taken into account
Executive summary:

Zhao, 1998


The logPow of 4-nitrotoluene was calculated with CLOGP ver 3.55 software and reported as 2.38.

Endpoint:
partition coefficient
Type of information:
other: experimental study and calculation
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
documentation insufficient for assessment
Remarks:
Adopted according to OECD-SIDS and HSDB (peer reviewed data base)
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:
shake flask method
GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
photometric method
Type:
log Pow
Partition coefficient:
2.37
Remarks on result:
other: as cited in Hansch, 1995; pH value and temperature were not reported.
Executive summary:

Fujita (1964), cited in Hansch (1995)


The logPow of 4-nitrotoluene is reported as 2.37. It is not clear if this value was measured or calculated.

Description of key information

The individual study reports (data from handbooks or collection of data and (QSAR)calculations) 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 4-nitrotoluene was determined in a series of experimental studies and calculations and found to be in the same range: 2.3-2.53. The logKow of 2.53 was chosen as key value for chemical safety assessment (worst case approach). 


Fujita, 1964; cited in Hansch, 1995: The logPow of 4-nitrotoluene is reported as 2.37. It is not clear if this value was measured or calculated.


Merck Index, 2006: The logPow of 4-nitrotoluene is reported as 2.3. Temperature and pH were not reported. It is not clear if this value was measured or calculated.


Zhao, 1998: The logPow of 4-nitrotoluene was calculated with CLOGP ver 3.55 software and reported as 2.38.


Bayer AG, 2002: The logPow of 4-nitrotoluene was calculated with SRC-KOWWIN v.1.66, 2000 and reported as 2.36 at 20 °C.


Hansch, 1979: The logPow of 4-nitrotoluene is reported as 2.42.


Verhaar, 1992, cited in Katritzky, 2001 (QSAR): The logPow of 4-nitrotoluene is reported as 2.37.


Lide, 1999: The logPow of 4-nitrotoluene is reported as 2.42 (temperature and pH value were not reported).


Wang Y, 1998 (cited in "Wood CA (1994), 2nd Ann.SPMD Workshop, Missouri"): The logPow of 4-nitrotoluene is reported as 2.34 (temperature and pH value were not reported).


Zhao, 1993: The logPow of 4-nitrotoluene is reported as 2.53 (temperature and pH value were not reported).


Wang Z, 2002: The logPow of 4-nitrotoluene is reported as 2.52 (temperature and pH value were not reported).


Tokai, 2001: The logPow of 4-nitrotoluene is reported as 2.43 (temperature and pH value were not reported).The authors do not indicate whether octanol-water partition coefficient was experimentally determined or calculated.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.53

Additional information