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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2017-11-10 to 2018-03-20
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
equivalent or similar to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Batch No.of test material: PFW110370
- Purity: 99.1%
- Expiration date of the lot/batch: 31 December 2018
- Storage conditions: Room temperature, in the dark
Analytical method:
mass spectrometry
Key result
Type:
log Pow
Partition coefficient:
-4.5
Temp.:
21 °C
pH:
7
Remarks on result:
other: corrected partition coefficient at pH 7
Key result
Type:
log Pow
Partition coefficient:
-1.23
Temp.:
21 °C
pH:
ca. 10.9
Details on results:
Preliminary Estimate:
The logPow was calculated to be: -1.42

Definitive Test
See "Any other Information......" below.

The analyzed concentration (mg/L) and test item weight (mg) of the respective phases are shown in the following table:

 

 

Flask

 

Total Weight(mg)*

Organic Phase

Aqueous Phase

 

%

Recovery

Analyzed Concentration (mg/L)

Weight(mg)†

Analyzed Concentration (mg/L)

Weight(mg)†

 

pH

1

75.3

56.7

4.54

926

74.1

11.0

104

2

75.3

56.4

4.51

904

72.3

11.0

102

3

51.8

51.2

5.63

872

48.0

10.8

104

4

51.8

50.0

5.50

840

46.2

10.8

99.9

5

30.1

42.7

5.47

754

24.1

10.8

98.3

6

30.1

42.5

5.44

737

23.6

10.8

96.3

* From analysis of the stock solution

From analysis of the respective phase

pH of n-octanol saturated water: 8.2

pH of stock solution: 10.9

Temperature: 21.0 ± 1.0°C

The partition coefficient determined for each flask is shown in the following table:

Flask

Organic/ Aqueous Volume Ratio

Partition Coefficient

Log10Pow

Mean Partition Coefficient

1

 

1:1

6.13 x 10-2

-1.21

 

6.18 x 10-2

2

6.24 x 10-2

-1.21

3

 

2:1

5.87 x 10-2

-1.23

 

5.91 x 10-2

4

5.96 x 10-2

-1.23

5

 

4:1

5.66 x 10-2

-1.25

 

5.72 x 10-2

6

5.77 x 10-2

-1.24

Mean Pow: 5.94 x 10-2         

 log10Pow: -1.23          

Pow standard deviation: 2.17 x 10-3

Conclusions:
The partition coefficient of the test item has been determined to be 5.94E-2 at 21.0 ± 1.0 °C (logPow: -1.23) at pH 10.9 +-0.1.
The corrected partition coefficient (Dow) of the test item was calculated to be ~ 3.0E-5, logDow ~ -4.5 at pH 7.

Description of key information

Based on a guideline study (Envigo, 2018), it is concluded that the logPow of the test item is -1.23 at 21.0 +/- 0.5°C at pH 10.9. A correction was made to obtain an estimated logPow value for the test item at an environmentally relevant pH (pH 7). The test item has a corrected log Pow of ca. -4.5 at pH 7.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.23
at the temperature of:
21 °C

Additional information