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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:
The study was conducted between 29 September 2015 and 24 February 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP guideline study
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)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
0
Temp.:
22 °C
pH:
7
Type:
log Pow
Partition coefficient:
-3.66
Temp.:
22 °C
pH:
7
Details on results:
pH of n-octanol saturated water: 7.0
pH of stock solution: 6.4
Temperature: 22.0 ± 0.5 °C

Overall Pow: 2.21E-04
Log10 Pow : -3.66
Pow standard deviation: 2.29E-05

The mean peakareas obtained for the standard, stock and sample solutions are shown in the following two tables:

Organic Phase

Solution

Mean total peakarea

Standard 10.2 mg/L

1.9745 x 106

Standard 10.0 mg/L

1.8764 x 106

Organic phase matrix blank

N.D.

Sample 1

4.0776 x 105

Sample 2

4.6124 x 105

Sample 3

3.4795 x 105

Sample 4

4.2874 x 105

Sample 5

4.6344 x 105

Sample 6

4.5570 x 105

Aqueous Phase

Solution

Mean total peakarea

Standard 101 mg/L

2.3090 x 107

Standard 106 mg/L

2.4324 x 107

Aqueous phase matrix blank

N.D.

Sample 1

2.2918 x 107

Sample 2

2.2838 x 107

Sample 3

2.3484 x 107

Sample 4

2.3473 x 107

Sample 5

2.3879 x 107

Sample 6

2.3744 x 107

Stock solution A

2.3468 x 107

Stock solution B

2.3186 x 107

N.D. = None detected

The total weights (mg) and analyzed concentration (mg/L) of the respective phases are shown in the following table:

Sample number

Total weight (mg)*

Organic phase

Aqueous phase

% recovery

Analyzed concentration (mg/L)**

Weight (mg)†

Analyzed concentration (mg/L)

Weight (mg)†

pH

1

1.12 x 103

2.15

0.118

1.00 x 104

1.10 x 103

6.3

98.3

2

1.12 x 103

2.43

0.134

9.96 x 103

1.10 x 103

6.3

97.9

3

865

1.83

0.156

1.02 x 104

871

6.3

101

4

865

2.26

0.192

1.02 x 104

870

6.3

101

5

560

2.44

0.269

1.04 x 104

573

6.3

102

6

560

2.40

0.264

1.04 x 104

570

6.3

102

* From analysis of the stock solution

** See discussion

† From analysis of the respective phase

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

Sample number

Organic/aqueous volume ratio

Partition coefficient

Log10Pow

Mean partition coefficient

1

1:2

2.15 x 10-4

-3.67

2.29 x 10-4

2

2.44 x 10-4

-3.61

3

1:1

1.79 x 10-4

-3.75

2.00 x 10-4

4

2.21 x 10-4

-3.66

5

2:1

2.34 x 10-4

-3.63

2.33 x 10-4

6

2.32 x 10-4

-3.64

Validation

Organic phase: The linearity of the detector response with respect to concentration was assessed over the concentration range of 2.54 to 20.3 mg/L (n = 6). The results were satisfactory with a correlation coefficient (r) of 0.9996 being obtained.

Aqueous phase: The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 25.0 to 200 mg/L (n = 6). The results were satisfactory with a correlation coefficient (r) of 1.0000 being obtained.

Conclusions:
The partition coefficient of the test item has been determined to be 2.21E-04 at 22.0 ± 0.5 °C, log10 Pow -3.66.
Executive summary:

Partition Coefficient (n-Octanol/Water). 2.21 x 10-4at 22.0 ± 0.5 °C, log10Pow-3.66, using the shake-flask method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

Description of key information

The partition coefficient (n-Octanol/Water)was found to be  2.21 x 10-4at 22.0 ± 0.5 °C, log10Pow-3.66, using the shake-flask

method.

Key value for chemical safety assessment

Log Kow (Log Pow):
-3.66
at the temperature of:
22 °C

Additional information

The partition coefficient (n-Octanol/Water)was found to be  2.21 x 10-4at 22.0 ± 0.5 °C, log10Pow-3.66, using the shake-flask

method.