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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP guideline study without restrictions.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
4.7
Temp.:
25 °C
pH:
7
Remarks on result:
other: Mean value of 3 single values
Type:
log Pow
Partition coefficient:
4.7
Remarks on result:
other: calculated (KOWWIN v1.68)
Details on results:
The reference log Pow values in the OECD guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature is without influence on the result of the determination. The calibration was done referring to Pow values of reference substances determined at 25 °C.

For the determination of the partition coefficient (log Pow) six calibration standards with log Pow values from 1.7 to 5.7 are established in the EC-test method. The chromatogram of 2,2-dimethylpropane-1,3-diyl dibenzoate showed 1 signal eluting at 4.2 minutes.

Conclusions:
The partition coefficient (log Pow) of 2,2-dimethylpropane-1,3-diyl dibenzoate was determined to be 4.7 (mean value) at 25 °C and pH 7.
Executive summary:

For 2,2-dimethylpropane-1,3-diyl dibenzoate the partition coefficient was determined by the HPLC-method according to OECD TG 117. The partition coefficient was determined to be 4.7 (mean value) at 40°C measured at pH 7. In order to ensure a stable performance of the HPLC column, the column temperature was set to 40 °C. The reference Pow values in the OECD guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature has no influence on the result of the determination. Therefore the Pow value of 2,2-dimethylpropane-1,3-diyl dibenzoate determined within this study also refers to 25 °C. In a preliminary estimation the log Pow value was calculated with the software KOWWIN v1.68 assuming the nonionic form. KOWWIN is owned by the U.S. Environmental Protection Agency. The result was 4.7.

Description of key information

The partition coefficient (log Pow) of 2,2-dimethylpropane-1,3-diyl dibenzoate was determined to be 4.7 (mean value) at 25 °C and pH 7.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.7
at the temperature of:
25 °C

Additional information

In order to ensure a stable performance of the HPLC column, the column temperature was set to 40 °C. The reference Pow values in the OECD guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature has no influence on the result of the determination. Therefore the Pow value of 2,2-dimethylpropane-1,3-diyl dibenzoate determined within the study also refers to 25 °C.