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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
09-23.01.2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6, May/July 2008
Deviations:
no
Qualifier:
according to
Guideline:
other: Method A.8, Partition Coefficient, Council Regulation (EC) No 440/2008, Published in O.J. L 142, 2008; Appendix 1 calculation estimation methods
Deviations:
no
Principles of method if other than guideline:
Calculation method: (Q)SAR EPISUITE
GLP compliance:
yes
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
11.894
Remarks on result:
other: Temperature and pH not applicable for a QSAR
Details on results:
In a preliminary test the value obtained was: LogP (ACD/Labs): 10.31 ± 0.44
The following value was obtained by OECD Toolbox: LogP: 11.89

From these values it could be concluded that log value of the partition coefficient of the test substance, Solvent Red 19E, most likely belongs probably to the interval 9.87 -11.89.
Conclusions:
Calculated value is log Kow 11.9 (EPISUITE v.4.10)
Executive summary:
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The partition coefficient of the test substance was investigated in accordance with the standardised guideline EU Method A.8 (appendix 1) under GLP conditions.

From the structural formula of Solvent Red 19E, the log Pow value were calculated. In a preliminary investigation performed using prediction software ACD/ I-Lab 2.0 (ACD/LogP v8.02; Algorithm Version v5.0.0.184) the Log Pow was estimated to be 10.31 ± 0.44.

On the basis of that result, any of the practical methods (shake-flask method and HPLC method) could not be used for estimation of partition coefficient.

For this prediction method, not all the information required for registration purposes is known. Therefore another estimation of partition coefficient was performed using OECD QSAR Toolbox.

Decadic logarithm of partition coefficient n-octanol/water was evaluated according to KOWWIN (v. 1.68) module of the EPI Suite program (v.4.10). The calculated value was log Kow = 11.9.

Description of key information

Decadic logarithm of partition coefficient n-octanol/water was evaluated according to KOWWIN (v. 1.68) module of the EPI Suite program (v.4.10). The calculated value was log Kow = 11.9.

Key value for chemical safety assessment

Log Kow (Log Pow):
11.9

Additional information

The partition coefficient of the test substance was investigated in accordance with the standardised guideline EU Method A.8 (appendix 1) under GLP conditions.

From the structural formula of Solvent Red 19E, the log Pow value were calculated. In a preliminary investigation performed using prediction software ACD/ I-Lab 2.0 (ACD/LogP v8.02; Algorithm Version v5.0.0.184) the Log Pow was estimated to be 10.31 ± 0.44.

On the basis of that result, any of the practical methods (shake-flask method and HPLC method) could not be used for estimation of partition coefficient.

For this prediction method, not all the information required for registration purposes is known. Therefore another estimation of partition coefficient was performed using OECD QSAR Toolbox.

Decadic logarithm of partition coefficient n-octanol/water was evaluated according to KOWWIN (v. 1.68) module of the EPI Suite program (v.4.10). The calculated value was log Kow = 11.9.