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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:
14 June 2016 to 29 June 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
2008
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
Pow
Temp.:
30 °C
pH:
7.2
Remarks on result:
other: The partition coefficient was determined to be <12.6 to >1 x 10^10
Key result
Type:
log Pow
Temp.:
30 °C
pH:
7.2
Remarks on result:
other: The log Kow was determined to be <1.1 to >10
Details on results:
The partition coefficient has been determined to be in the range of less than 12.6 to greater than 1 x 10^10, log Kow <1.1 to >10.
By area percentage normalisation, 33.0 % of the test material had a log Kow <1.1 to 10 and 67.0 % of the test material had a log Kow >10.

The calculated weighted average log Kow value is 8.61.

Table 1: Summary of results

Peak number

Partition coefficient

Log Kow

Mean area %

1

<12.6

<1.1

1.67

2

<12.6

<1.1

1.00

3

94.5

2.98

3.17

4

1.15 x 10^4

4.06

2.61

5

5.18 x 10^4

4.72

3.18

6

2.58 x 10^5

5.41

4.85

7

4.23 x 10^5

5.63

0.20

8

7.77 x 10^5

5.89

1.60

9

1.43 x 10^6

6.16

0.18

10

2.19 x 10^6

6.34

0.79

11

1.43 x 10^7

7.16

4.18

12

4.37 x 10^7

7.64

0.75

13

1.88 x 10^8

8.27

6.80

14

5.71 x 10^8

8.76

0.41

15

1.92 x 10^9

9.28

1.17

16

2.77 x 10^9

9.44

0.52

17-31

>1 x 10^10

>10

67.0

Conclusions:
Under the conditions of this study, the partition coefficient of the test material has been determined to be in the range of less than 12.6 to greater than 1 x 10^10, log Kow <1.1 to >10. By area percentage normalisation, 33.0 % of the test material had a log10 Pow <1.1 to 10 and 67.0 % of the test material had a log Kow >10.
The calculated weighted average log Kow value is 8.61.
Executive summary:

The partition coefficient of the test material was determined in accordance with the standardized guidelines OECD 117, EU Method A.8 and US EPA OPPTS 830.7570 under GLP conditions using high performance liquid chromatography (HPLC).

During preliminary work, the calculated estimate of the partition coefficient indicated that the HPLC method was suitable for determination of partition coefficient for this test material.

The test material (0.5001 g) was diluted to 50 mL with methanol (MeOH) to give a concentration of 10.0 g/L. This solution was injected in duplicate along with the dead time and reference standard solutions. The log Pow of the test material was determined using a calibration curve constructed from 8 reference materials.

Under the conditions of this study, the partition coefficient of the test material has been determined to be in the range of less than 12.6 to greater than 1 x 10^10, log Kow <1.1 to >10. By area percentage normalization, 33.0 % of the test material had a log Kow <1.1 to 10 and 67.0 % of the test material had a log Kow >10. 

The calculated weighted average log Kow value is 8.61.

Description of key information

Under the conditions of this study, the partition coefficient of the test material has been determined to be in the range of less than 12.6 to greater than 1 x 10^10, log Kow <1.1 to >10. By area percentage normalisation, 33.0 % of the test material had a log10 Pow <1.1 to 10 and 67.0 % of the test material had a log10 Pow >10. The calculated weighted average log Kow value is 8.61.

Key value for chemical safety assessment

Log Kow (Log Pow):
8.61
at the temperature of:
30 °C

Additional information

The partition coefficient of the test material was determined in accordance with the standardised guidelines OECD 117, EU Method A.8 and US EPA OPPTS 830.7570 under GLP conditions using high performance liquid chromatography (HPLC). The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

During preliminary work, the calculated estimate of the partition coefficient indicated that the HPLC method was suitable for determination of partition coefficient for this test material.

The test material (0.5001 g) was diluted to 50 mL with methanol (MeOH) to give a concentration of 10.0 g/L. This solution was injected in duplicate along with the dead time and reference standard solutions. The log Pow of the test material was determined using a calibration curve constructed from 8 reference materials.

Under the conditions of this study, the partition coefficient of the test material has been determined to be in the range of less than 12.6 to greater than 1 x 10^10, log Kow <1.1 to >10. By area percentage normalisation, 33.0 % of the test material had a log Kow <1.1 to 10 and 67.0 % of the test material had a log Kow >10.

The calculated weighted average log Kow value is 8.61.