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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:
10.08.2017
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)
Deviations:
yes
Remarks:
According to the guideline the minimum water content in the mobile phase should be 25 % (v/v). As the solubility of the test item in water is very low the content of water had to be reduced to 10 % (v/v).
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
yes
Remarks:
According to the guideline the minimum water content in the mobile phase should be 25 % (v/v). As the solubility of the test item in water is very low the content of water had to be reduced to 10 % (v/v).
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:
> 6.5
Temp.:
25 °C
pH:
6.4
Details on results:
The partition coefficient Pow of the test item was determined to be: log Pow = 10.6 (extrapolated).

Calibration data 1st injection

Calibration substance

tR / min

k

log k

log Pow

2-Butanone

1.13

0.11

-0.96

0.3

Acetanilide

1.14

0.12

-0.93

1.0

Cinnamyl alcohol

1.21

0.18

-0.74

1.9

2,6-Dichlorobenzonitrile

1.34

0.31

-0.51

2.6

Allyl phenyl ether

1.57

0.53

-0.27

2.9

Benzophenone

1.49

0.46

-0.34

32

Cumene

2.05

1.00

0.00

3 7

Diphenyl ether

1.90

0.86

-0.07

4.2

Fluoranthene

2.83

1.76

0.25

5.1

4,4'-DDT

3.38

2.31

0.36

6.5

 

Regression:      logPow =a+b x logk

Parameters: a = 4.387 b = 3.873 r2 = 0.9480

 

log Pow of the test item – 1st injection

Test item

tR / min

k

log k

log Pow

42.62

40.70

1.61

> 6.5 (10.6)

above the highest log Pow value of calibration substances (4,4'-DDT) via extrapolation

Calibration data 2nd injection

Calibration substance

tR / min

k

log k

log Pow4'

2-Butanone

1.14

0.11

-0 96

0.3

Acetanilide

1.14

0.12

-0.93

1.0

Cinnamyl alcohol

1.21

0.18

-0.74

1.9

2,6-Dichlorobenzonitrile

1.34

0.31

-0.51

2.6

Allyl phenyl ether

1.57

0.53

-0.27

2.9

Benzophenone

1.49

0.46

-0.34

3.2

Cumene

2.05

1.00

0.00

37

Diphenyl ether

1.90

0.86

-0.07

4.2

Fluoranthene

2.82

1.76

0.25

5.1

4,4'-DDT

3.37

2.30

0.36

6.5

 

Regression:      logPow =a+b x log k

Parameters: a = 4.387, b = 3.902, r2 = 0.9485

 

log Pow of the test item - 2nd injection

 

tR / min

k

log k

log P0w

Test item

42.50

40.59

1.61

> 6.5
(10.7)

above the highest log P0w value of calibration substances (4,4-DDT), via extrapolation

 

 

The partition coefficient P0w of the test item was determined to be: log Pow > 6.5, (log Pow=10.6)

Conclusions:
The partition coefficient n-octanol/water of the test item was determined to be logPow > 6.5.
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 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 logPow was above the highest log Pow value of calibration substances (6.5) and was extrapolated to be 10.6. As the logPow was outside of the calibration range and the applicablity domain of the method, it was concluded that the logPow of the test item was above 6.5 at 20 °C.

Description of key information

The partition coefficient n-octanol/water of the test item was determined to be logPow > 6.5 (reference 4.7 -1).

Key value for chemical safety assessment

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. 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 logPow was above the highest log Pow value of calibration substances (6.5) and was extrapolated to be 10.6. As the logPow was outside of the calibration range and the applicablity domain of the method, it was concluded that the logPow of the test item was above 6.5 at 20 °C.