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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
Feb 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
The estimated Kow will be above the upper limits of both the shake flask method and the HPLC method, therefore a QSAR/Calculation approach has been used.
SOFTWARE : KOWWIN version 1.69

SMILES USED AS INPUT FOR THE MODEL : CCCCC(CC)CNc1ccc2ccccc2c1N=Nc1ccc(N=Nc2cccc(C)c2)c(C)c1

SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL : Please see attached justifcation documentation which provides detailed information on the model used.

APPLICABILITY DOMAIN : Please see attached justifcation documentation which provides detailed information on the model used.

ADEQUACY OF THE RESULT : The results support a limit value, which will be used for assessment against CLP criteria for environmental hazards.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARS R.6
Version / remarks:
Version of May 2008
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: EU Method A.8, Partition Coefficient, EU Regulation 440/2008. Appendix 1: Calculation method estimate
Principles of method if other than guideline:
2 separate methods were used to calculate the Log Kow: A preliminary calcuation method based on the solubity of the test substance in water and octanol, and a QSAR method using EPISUIITE KOWWIN software.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
11.89
Remarks on result:
other: Derived by QSAR
Key result
Type:
log Pow
Partition coefficient:
> 7.25
Remarks on result:
other: Derived by calculation using octanol and water solubility
Details on results:
In a preliminary calculation method based on the solubility of the substance in both water, and octanol, the log Kow was calculated to be >7.25.
A value of 11.89 was estimated for log KOW using a QSAR approach (KOWWIN EPISUITE software).
Conclusions:
The calculated Log Kow is 11.9 (KOWWIN v 1.69)
Executive summary:

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

From the known octanol and water solubility values of 53g/L and <3µg/L respectively, a preliminary Log Kow was calculated to be >7.25.

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.

Therefore another estimation of partition coefficient was performed using QSAR.

Decadic logarithm of partition coefficient n-octanol/water was evaluated according to KOWWIN (v. 1.69) module of the EPI Suite program. The calculated value was log Kow = 11.9.

Description of key information

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 known octanol and water solubility values of 53g/L and <3µg/L respectively, a preliminary Log Kow was calculated to be >7.25.

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.

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. 1.69) module of the EPI Suite program. The calculated value was log Kow = 11.9.