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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:
September 11, 2018
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:
no
Qualifier:
according to
Guideline:
other: EU method A.24. Partition coefficient n-octanol/water
Deviations:
no
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
The sample was tested as received. No further preliminary treatment such as drying or milling was performed.
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
20 °C
Remarks on result:
other: pH not determined
Details on results:
The program KOWWIN (part of EPI Suite) was used for calculating the log Pow of the test item. The calculated value was 10.34.
Therefore according to the guidelines the partition coefficient n-octanol/water of the test item at room temperature was determined by the HPLC method.

Table 1: Calibration data 1st injection

Calibration substance

tR / min

k

log k

log Pow

2-Butanone

1.34

0.09

-1.07

0.3

Acetanilide

1.35

0.09

-1.03

1.0

Cinnamyl alcohol

1.41

0.15

-0.83

1.9

2,6-Dichlorobenzonitrile

1.54

0.25

-0.60

2.6

Allyl phenyl ether

1.76

0.43

-0.36

2.9

Benzophenone

1.68

0.37

-0.43

3.2

Cumene

2.25

0.83

-0.08

3.7

Diphenyl ether

2.10

0.71

-0.15

4.2

Fluoranthene

3.04

1.47

0.17

5.1

4,4'-DDT

3.64

1.96

0.29

6.5

 

logPow =a + b- logk

 

Parameters: a = 4.705 b = 3.815 r2 = 0.9510

 

log Pow of the test item - 1st injection

 

tR / min

k

log k

log Pow

Test item

7.35

4.97

0.7

> 6.5*
(7.4)**

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

  

Table 2: Calibration data 2nd injection

Calibration substance

tR / min

k

log k

log Pow

2-Butanone

1.34

0.09

-1.05

0.3

Acetanilide

1.35

0.09

-1.01

1.0

Cinnamyl alcohol

1.42

0.15

-0.82

1.9

2,6-Dichlorobenzonitrile

1.54

0.25

-0.59

2.6

Allyl phenyl ether

1.77

0.44

-0.36

2.9

Benzophenone

1.69

0.37

-0.43

3.2

Cumene

2.26

0.84

-0.08

3.7

Diphenyl ether

2.11

0.71

-0.15

4.2

Fluoranthene

3.05

1.47

0.17

5.1

4,4'-DDT

3.67

1.98

0.30

6.5

Parameters: a = 4.691 b = 3.846 r2 = 0.98510

Table 3: log Pow of the test item - 2nd injection

 

tR / min

k

log k

log Pow

Test item

7.30

4.93

0.69

> 6.5*
(7.4)**

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

The partition coefficient n-octanol/water of the test item was determined according to the HPLC method.

It was found to be:

log Pow > 6.5(*)

log Pow =7.4 (**)

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

(**) via extrapolation

Conclusions:
The partition coefficient n-octanol/water of the test item was determined according to the HPLC method. It was found to be >6.5 (highest standard). The log Pow was estimated via extrapolation to be log Pow=7.4.
Executive summary:

The partition coefficient n-octanol/water of the test item was determined according to OECD Guideline 117 and EU Method A.24 (reference 4.7 -1). Based on the preliminary result obtained from EPI Suite, the log Pow value was determined by using the HPLC Method. The test item, the dead time marker and the calibration substances each were dissolved in methanol and diluted from 0.1 mL to 1 mL with methanol / demineralized water 90:10 % (v/v). All samples were 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 above logPow = 6.5 (highest standard).The log Pow was estimated via extrapolation to be log Pow=7.4.

Description of key information

The partition coefficient n-octanol/water of the test item was determined according to the HPLC method. It was found to be >6.5 (highest standard). The log Pow was estimated via extrapolation to be log Pow=7.4.

Key value for chemical safety assessment

Log Kow (Log Pow):
7.4

Additional information

The partition coefficient n-octanol/water of the test item was determined according to OECD Guideline 117 and EU Method A.24 (reference 4.7 -1). Based on the preliminary result obtained from EPI Suite, the log Pow value was determined by using the HPLC Method. The test item, the dead time marker and the calibration substances each were dissolved in methanol and diluted from 0.1 mL to 1 mL with methanol / demineralized water 90:10 % (v/v). All samples were 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 above logPow = 6.5 (highest standard). The log Pow was estimated via extrapolation to be log Pow=7.4.