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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:
08 November 2017 to 05 April 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
equivalent or similar to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), 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:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: D26-3-3-1
- Expiration date of the lot/batch: 01 December 2018
- Purity test date: 11 April 2017
- Stability under test conditions: Room temperature, in the dark
- Purity: 47.4%
Analytical method:
mass spectrometry
Key result
Type:
log Pow
Partition coefficient:
-2.67
Temp.:
21.3 °C
pH:
> 11.1 - < 11.3
Type:
Pow
Partition coefficient:
0.002
Temp.:
21.3 °C
pH:
> 11.1 - < 11.3
Details on results:
Preliminary Estimate:
The logPow was calculated to be: -5.0

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

133

2.119

0.318

976

146

11.2

111

2

133

2.000

0.300

911

137

11.2

103

3

106

1.785

0.428

939

113

11.1

107

4

106

1.963

0.471

886

106

11.1

101

5

195

1.895

0.209

916

202

11.3

103

6

195

2.141

0.236

868

191

11.3

98.2

pH of n-octanol saturated water:       8.2

pH of stock solution:                          11.0

Temperature:                                   21.3 ± 0.5°C

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

Flask

Organic/AqueousVolume Ratio

Partition Coefficient

Log10Pow

Mean Partition Coefficient

1

 

1:1

2.17 x 10-3

-2.66

 

2.18 x 10-3

2

2.20 x 10-3

-2.66

3

 

2:1

1.90 x 10-3

-2.72

 

2.06 x 10-3

4

2.22 x 10-3

-2.65

5

 

1:2

2.07 x 10-3

-2.68

 

2.27 x 10-3

6

2.47 x 10-3

-2.61

Mean Pow : 2.17x 10-3          log10Pow: -2.67          Powstandard deviation : 1.86 x10-4

Conclusions:
The partition coefficient of the test item has been determined to be 2.17 x 10^(-3) at 21.3 ± 0.5 °C, log10 Pow -2.67.

Description of key information

The partition coefficient of the test item has been determined to be 2.17 x 10^-3 at 21.3 ± 0.5 °C, log10 Pow -2.67 in a test according to EU Method A.8 and OECD guideline 107 (K1, Covance, 2019).

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.67
at the temperature of:
21.3 °C

Additional information