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EC number: 205-252-7 | CAS number: 136-60-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2018-03-19
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- 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
Reference
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
- Log Kow (Log Pow):
- 3.3
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