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Physical & Chemical properties

Partition coefficient

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Reference
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:
reference to other study
Reason / purpose:
reference to other study
Qualifier:
equivalent or similar to
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:
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. 19 813.08
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. 4.3
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: 21.2 g/L (ref: Envigo, 2018)
-Solubility of the test substance in water (based on CMC): <1.07 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
= 21200 mg/L / 1.07 mg/L
= 19813.08

Log Pow: 4.30
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 4.30 at 20°C.
Executive summary:

A study was conducted to determine partition coefficient of the test substance from the ratio of the solubility 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 <1.07 mg/L (based on critical micelle concentration) and the n-octanol solubility was determined to be 21.2 g/L according to OECD Guideline 115 and 105 respectively (Envigo, 2018). Under the study conditions, the calculated partition coefficient (log Pow or log Kow) of the test substance, based on solubility in n-octanol and water, was determined to be 4.30 at 20°C (Croda, 2018).

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, according to a method similar to OECD Guideline 107 and EU Method A.8 (Croda, 2018).

Key value for chemical safety assessment

Log Kow (Log Pow):
4.3
at the temperature of:
20 °C

Additional information

(calculated based on solubility ratio)