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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19 March 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
other: Software estimation
Remarks:
using SMILES input
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Batch No.of test material: 20141015
- Purity: 99.35%
- Expiration date of the lot/batch: January 2019
- Stability under test conditions: Room temperature
Key result
Type:
log Pow
Partition coefficient:
3.3
Remarks on result:
other: calculated
Remarks:
KOWWIN v1.68
Details on results:
Software Estimation
Prediction software using SMILES input to calculate the Partition Coefficient.
 
Smiles: O=C(OCCCC)c(cccc1)c1
Molecular Formula: C11H14O2
Molecular Weight: 178.23 g/mol

Log Octanol-Water Partition Coefficient Preliminary estimation:
Log Kow (KOWWIN v1.68 estimated) = 3.30
Conclusions:
The partition coefficient of the test item was calculated to be: Log Kow (KOWWIN v1.68 estimated) = 3.30

Description of key information

Based on a guideline study (K1, Dekra, 2018), the test material was found to be insoluble and fully miscible in octanol ratios of 1:2, 1:1 and 2:1 of test material / octanol. Therefore, the partition coefficient of the test item was calculated to be: Log Kow (KOWWIN v1.68 estimated) = 3.30.

Key value for chemical safety assessment

Additional information