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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:
2019
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: Calculation approach
Key result
Type:
Pow
Partition coefficient:
ca. 7.14
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. 0.85
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: 16.2 g/L (ref: Envigo, 2019)
-Solubility of the test substance in water (based on CMC): 2270 mg/L(ref: Envigo, 2019)

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
= 16200 mg/L / 2270 mg/L
= 7.14

Log Pow: 0.85
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 0.85 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 2270 mg/L based on critical micelle concentration (CMC) and the n-octanol solubility was determined to be 16.2 g/L according to OECD Guideline 105 (Envigo, 2019). 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 0.85 at 20°C (Croda, 2019).

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, 2019).

Key value for chemical safety assessment

Log Kow (Log Pow):
0.85
at the temperature of:
20 °C

Additional information