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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:
07 September 2017 to 09 September 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
no
Qualifier:
according to
Guideline:
other: Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the REACH Method A.24. “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method”
Version / remarks:
Official Journal of the European Union L 54 of 01 March 2016
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
5.25
Temp.:
25 °C
pH:
5.4
Key result
Type:
Pow
Partition coefficient:
178 931
Temp.:
25 °C
pH:
5.4
Details on results:
- The three calibration series and three test material series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.
- The capacity factors k were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. The equation of the curve fitted to the calibration points is as follows:
log Pow = 3.6213 × log k +1.2577 (R^2 = 0.9959)
- The capacity factor k and log Pow for the test material were calculated based on the calibration data obtained with the reference substances.
- The estimated log Pow: 5.25 ± 0.002 (with 95 % confidence interval).

Table 1: Measured and Calculated Data of the Test Material

 

Retention Time (min)

log k

log Pow

Pow

Calculated Data

Test Material

23.95

1.103

5.25

179126

23.96

1.104

5.25

179418

23.92

1.103

5.25

178251

23.93

1.103

5.25

178542

23.95

1.103

5.25

179126

23.95

1.103

5.25

179126

Mean

23.94

1.103

5.25

178931

Conf. (95 %)

0.02

-

0.002

699

CV% 

0.1

-

-

-

Conclusions:
Under the conditions of this study the log Pow of the test material is 5.25 ± 0.002 (with 95 % confidence interval).
Executive summary:

The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117 and EU Method A.24, under GLP conditions using HPLC.

The three calibration series and three test material series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.

The capacity factor k and log Pow for the test material were calculated based on the calibration data obtained with the reference substances.

Under the conditions of this study the log Pow of the test material was 5.25 ± 0.002 (with 95 % confidence interval) and the Pow was 178931 calculated based on the calibration data obtained with the reference substances.

Description of key information

Under the conditions of this study the log Pow of the test material was 5.25 ± 0.002 (with 95 % confidence interval) and the Pow was 178931.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.25
at the temperature of:
25 °C

Additional information

The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117 and EU Method A.24, under GLP conditions using HPLC. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

The three calibration series and three test material series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.

The capacity factor k and log Pow for the test material were calculated based on the calibration data obtained with the reference substances.

Under the conditions of this study the log Pow of the test material was 5.25 ± 0.002 (with 95 % confidence interval) and the Pow was 178931calculated based on the calibration data obtained with the reference substances.