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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
06-07-2016 to 18-07-2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Well documented guideline study. All relevant validity criteria were met.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
gas chromatography
mass spectrometry
Type:
log Pow
Partition coefficient:
3.93
Temp.:
25 °C
pH:
7

Table 1: Partition Coefficient Results

Test

n-Octanol/water ratio

Measured concentration in n-Octanol (mg/L)

Measured concentration in aq. Phase (mg/L)

Pow

Log Pow

Mean Log Pow

± SD

Difference

(max. -min.)

1

2:1

1809

0.197

9178

3.96

3.93

0.03

0.06

 

1:1

1798

0.226

7954

3.90

 

 

 

 

1:2

1766

0.214

8268

3.92

 

 

 

 

 

 

 

 

 

 

 

 

2

2:1

1823

0.206

8855

3.95

3.93

0.01

0.03

 

1:1

1814

0.217

8349

3.92

 

 

 

 

1:2

1851

0.218

8478

3.93

 

 

 

 

 

 

 

 

 

 

 

 

SD: Standard deviation

Conclusions:
The octanol / water partition coefficient was determined to be log Pow = 3.93 ± 0.03 at 25 °C.
Executive summary:

The partition coefficient of the substance was determined according to the flask method of OECD TG 107 and EU Method A.8. The test was performed at a temperature of 20 to 25 ± 1 °C in two independent replicates (test vessels of different equilibration times) with three sub-replicates (different n-octanol/water ratio samples). The equilibration times included 2 days and 5 days equilibration.Both phases of each sample were analysed via HPLC-DAD using the test item for external calibration. The analytical method for the determination of the test item was validated and tested with satisfactory results in regard to linearity, accuracy, precision and specificity for each of the used test systems. The mean log Pow values in the equilibration time for each replicate fell within a range of ± 0.06 log. The octanol / water partition coefficient was determined to be log Pow = 3.93 ± 0.03 at approximately 25 ± 1 °C and pH 7.0.

Description of key information

log Pow (flask method) = 3.93 ± 0.03 at ca. 25 ± 1 °C and pH 7.0, OECD TG 107, 2016

Key value for chemical safety assessment

Log Kow (Log Pow):
3.93
at the temperature of:
25 °C

Additional information

Key study : OECD 107, 2016 : The partition coefficient of the substance was determined according to the flask method of OECD TG 107 and EU Method A.8. The test was performed at a temperature of 20 to 25 ± 1 °C in two independent replicates (test vessels of different equilibration times) with three sub-replicates (different n-octanol/water ratio samples). The equilibration times included 2 days and 5 days equilibration.Both phases of each sample were analysed via HPLC-DAD using the test item for external calibration. The analytical method for the determination of the test item was validated and tested with satisfactory results in regard to linearity, accuracy, precision and specificity for each of the used test systems. The mean log Pow values in the equilibration time for each replicate fell within a range of ± 0.06 log. The octanol / water partition coefficient was determined to be log Pow = 3.93 ± 0.03 at approximately 25 ± 1 °C and pH 7.0.

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