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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:
2016-04-28
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)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
5.2
Temp.:
20 °C
pH:
6.3
Details on results:
The mean partition coefficient of the test item was determined to be logPow = 5.2.

Calibration data 1st injection

Calibration substance

tR / min

k

log k

log pow

2-Butanone

1.24

0.18

-0.75

0.3

Acetanilide

1.31

0.24

-0.61

1.0

Cinnamyl alcohol

1.56

0.48

-0.32

1.9

2,6-Dichlorobenzonitrile

1.96

0.86

-0.07

2.6

Allyl phenyl ether

2.74

1.60

0.21

2.9

Benzophenone

2.56

1.43

0.15

3.2

Cumene

5.13

3.88

0.59

3.7

Diphenyl ether

4.71

3.47

0.54

4.2

Fluoranthene

9.48

8.01

0.90

5.1

4,4'-DDT

23.26

21.10

1 32

6.5


Regression:
     logPow =a + b * logk

Parameters:     a = 2.590

                            b = 2.788
                            r2 = 0.9816

 

log Pow of the test item - 1st injection

 

tR / min

k

log k

log pow

Test item

10.47

8.95

0.95

5.2

 

Calibration data 2nd injection

Calibration substance

tR / min

k

log k

log Pow

2-Butanone

1.25

0.18

-0.74

0.3

Acetanilide

1.32

0.25

-0.60

1.0

Cinnamyl alcohol

1.57

0.50

-0.30

1.9

2,6-Dichlorobenzonitrile

1.99

0.89

-0.05

2.6

Allyl phenyl ether

2.83

1.68

0.23

2.9

Benzophenone

2.56

1.43

0.16

3.2

Cumene

5.12

3.87

0.59

3.7

Diphenyl ether

4.70

3.47

0.54

4.2

Fluoranthene

9.45

7.97

0.90

5.1

4,4'-DDT

23.15

21.00

1.32

6.5

 

Regression:     logPow =a + b * logk

Parameters:     a = 2.565

                            b = 2.816
                            r2 = 0.9815

 

log Pow of the test item - 2nd injection

 

tR / min

k

log k

log Pow

Test item

10.43

8.91

0.95

5.2

 

 

Conclusions:
The partition coefficient of the test item was determined to be 5.2 at 20 °C.
Executive summary:

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. The test item was dissolved in methanol and diluted from 0.1 mL to 1 mL with methanol / distilled water 75:25 % (v/v) and injected as single solutions twice. Retention times tR were measured and averaged and the decimal logarithms of the capacity factors k were calculated. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. The mean partition coefficient of the test item was determined to be logPow = 5.2.

Description of key information

The partition coefficient of the test item was determined to be 5.2 at 20 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.2
at the temperature of:
20 °C

Additional information

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method (reference 4.7 -1). The test item was dissolved in methanol and diluted from 0.1 mL to 1 mL with methanol / distilled water 75:25 % (v/v) and injected as single solutions twice. Retention times tR were measured and averaged and the decimal logarithms of the capacity factors k were calculated. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. The mean partition coefficient of the test item was determined to be logPow = 5.2.