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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:
2015
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:
Accepted calculation method
Qualifier:
according to guideline
Guideline:
other: REACH guidance QSARs R6, May/July 2008
Deviations:
not applicable
Principles of method if other than guideline:
Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (logKow). The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
2.15
Remarks on result:
other: The calculated value refers to the unaffected molecule. Any decomposition (e.g. hydrolysis) of the s ubstance is not taken into account by the program.

Validity of model:

1. Defined Endpoint: Octanol-water partition coefficient

2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: aliphatic carbon, ester, aliphatic attach and 3 more carbon attach are applied. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.

3. Applicability domain: With a molecular weight of 186.25 g/mol g/mole the substance is within the range of the training set (18.02 -719.92) as well as in the range of the validation set (27.03 - 991.15).

4. Statistical characteristics: Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.

5. Mechanistic interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.

6. Adequacy of prediction: The result for log Kow = 2.15 falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the logarithmic octanol-water partition coefficient using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 4.65 for unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The logarithmic octanol-water partition coefficient (log Kow) was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 2.15. The result relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program. The predicted value can be considered reliable yielding a useful result for further assessment.

Description of key information

The model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 2.15.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.15

Additional information

The result relates to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program. The predicted value can be considered reliable yielding a useful result for further assessment.