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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:
February 12, 2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
not specified
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
other: Computational approach
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
0.985
Temp.:
20 °C
Remarks on result:
other: No pH details provided.
Key result
Type:
Pow
Partition coefficient:
9.662
Temp.:
20 °C
Remarks on result:
other: No pH details provided.

-Solubility of test substance in n-octanol: 96.61±0.420 g/L

-Water solubility (20°C): 9.999 g/L

-The log Pow was calculated according the equation: Pow = (solubility of test substance in n-octanol (in g/L))/ (solubility of test substance in water (in g/L))

         = 96.61 /9.999

          = 9.662

-Log Pow = 0.985

Conclusions:
The calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol and water was 0.985 at 20°C.
Executive summary:

The calculation of the partition coefficient of the test substance was based on the determinations of its solubility in n-octanol and water. In case of substances for which it is technically not feasible to measure an octanol-water partition coefficient by OECD 107, it is possible to obtain a ratio of the saturated water solubility (OECD 105) and saturated octanol solubility. N-octanol solubility of test substance was determined using similar experimental conditions as described for determination of water solubility according to test procedure VTA34N00003.01, which complies with EU test method L383 A/54 -62 (EEC A.6). The calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol and water was 0.985 at 20°C (Schwarzkopf, 2015).

Description of key information

The partition coefficient was calculated from the ratio of the solubility of the test substance in n-octanol and water respectively, according to a calculation method specified in OECD Guideline 107 and EU Method A.8 (Schwarzkopf, 2015).

Key value for chemical safety assessment

Log Kow (Log Pow):
0.985
at the temperature of:
20 °C

Additional information