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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:
30.06.- 01.07.2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
5.5
Temp.:
25 °C
pH:
6.4
  1. measurement

Calibration substance

tR / min

k

log k

log POW1)

2-Butanone

1.24

0.18

-0.74

0.3

Acetanilide

1.31

0.25

-0.61

1.0

Cinnamyl alcohol

1.55

0.48

-0.32

1.9

2,6-Dichlorobenzonitrile

1.95

0.86

-0.07

2.6

Allyl phenyl ether

2.77

1.64

0.22

2.9

Benzophenone

2.50

1.38

0.14

3 2

Cumene

5.04

3.80

0.58

3.7

Diphenyl ether

4.61

3.39

0.53

4.2

Fluoranthene

9.31

7.86

0.90

5.1

4,4'-DDT

22.15

20.10

1.30

6.5

1) OECD guideline 117, adopted 2004

Regression: log POW = a+b*log k

Parameters: a = 2.598  b = 2.815  r2 = 0.9802

 

Log POW of test item

Test item

t R / min

k

log k

log POW

 

12.63

11.03

1.04

5.5

 

  1. measurement

Calibration substance

tR / min

k

log k

log POW2)

2-Butanone

1.24

0.18

-0.75

0.3

Acetanilide

1.31

0.25

-0.61

1.0

Cinnamyl alcohol

1.56

0.48

-0.32

1.9

2,6-Dichlorobenzonitrile

1.96

0.86

-0.06

2.6

Allyl phenyl ether

2.78

1.65

0.22

2 9

Benzophenone

2.51

1.39

0.14

3.2

Cumene

5.04

3.80

0.58

3.7

Diphenyl ether

4.61

3.39

0.53

4.2

Fluoranthene

9.30

7.86

0.90

5.1

4,4'-DDT

22.21

20.16

1.30

6.5

2) OECD guideline117, adopted 2004

Regression: log POW = a+b*log k

Parameters: a = 2.596  b = 2.814  r2 = 0.9806

 

Log POW of test item

Test item

tR / min

k

log k

log POW

 

12.70

11.10

1.05

5.5

 

Conclusions:
The partition coefficient of the test item was determined to be 5.5 at 25 °C and pH 6.4.
Executive summary:

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 and No. 2016/266 method A.24. to determine the partition coefficient of the test substance using the HPLC method. The partition coefficient n-octanol/water of the test substance was determined to be logPow 5.5 at 25 °C and pH 6.4.

Description of key information

The partition coefficient of the test item was determined to be 5.5 at 25 °C and pH 6.4 (reference 4.7-1).

Key value for chemical safety assessment

Log Kow (Log Pow):
5.5
at the temperature of:
25 °C

Additional information

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 and No. 2016/266 method A.24. to determine the partition coefficient of the test substance using the HPLC method. The partition coefficient n-octanol/water of the test substance was determined to be logPow 5.5 at 25 °C and pH 6.4.