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EC number: 947-833-4 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Reason / purpose for cross-reference:
- reference to other study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- Computational approach in OECD Guideline 107
- Deviations:
- no
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- Computational approach in EU A.8
- Deviations:
- no
- Principles of method if other than guideline:
- Firstly, the water solubility of the test substance was determined based on CMC and the n-octanol solubility according to OECD Guideline 105. The partition coefficient was then calculated from ratio of the solubility of the test substance in octanol and water.
- GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: Computational approach
- Key result
- Type:
- Pow
- Partition coefficient:
- ca. 5 681.81
- Temp.:
- 20 °C
- Remarks on result:
- other: based on ratio of solubility in n-octanol and water/CMC
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 3.75
- Temp.:
- 20 °C
- Remarks on result:
- other: based on ratio of solubility in n-octanol and water/CMC
- Details on results:
- -Solubility of the test substance in n-octanol: 250 g/L (ref: Envigo, 2018)
-Solubility of the test substance in water (based on CMC): 44 mg/L(ref: Envigo, 2018)
The log Pow was calculated according to the equation:
Pow = solubility of the test substance in n-octanol / solubility of the test substance in water
= 250,000 mg/L / 44 mg/L
= 5681.81
Log Pow: 3.75 - Conclusions:
- Under the study conditions, the calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol and water, was determined to be 3.75 at 20°C.
- Executive summary:
A study was conducted to determine partition coefficient of the test substance, from the ratio of the solubility of test substance in n-octanol and water, according to a method similar to OECD Guideline 107 and EU Method A.8. The water solubility of the test substance was determined to be 44 mg/L based on critical micelle concentration (CMC) and the n-octanol solubility was determined to be 250 g/L according to OECD Guideline 105 (Envigo, 2018). Under the study conditions, the calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol and water, was determined to be 3.75 at 20°C (Croda, 2018).
Reference
Description of key information
The partition coefficient of the test substance was calculated from the ratio of the solubility of test substance in n-octanol and water in accordance with guideline similar to OECD 107 and EU A.8 (Croda, 2018).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.75
- at the temperature of:
- 20 °C
Additional information
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