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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:
May 09, 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:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
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:
4.2
Temp.:
25 °C
pH:
> 6.6 - < 7

Estimation of the partition coefficient log POW

The program KOWWIN (part of EPI Suite) was used for calculating the log POW of the test item. The calculated value was 5.3. Therefore according to the guidelines the partition coefficient n-octanol/water of the test item at room temperature was determined by the HPLC method.

HPLC method

The results from the HPLC method are summarized in Table2 to Table6.

Table2: Determination of the dead time t0

Dead time marker

tR / min

1stinjection

tR / min

2stinjection

tR / min
mean

Formamide

1.22

1.22

1.22


 

Table3: Calibration data 1st injection

Calibration substance

tR / min

k

log k

log POW 1)

2-Butanone

1.40

0.14

-0.84

0.3

Cinnamyl alcohol

1.71

0.39

-0.40

1.9

2,6-Dichlorobenzonitrile

2.10

0.72

-0.14

2.6

Allyl phenyl ether

2.93

1.39

0.14

2.9

Benzophenone

2.65

1.17

0.07

3.2

Cumene

5.22

3.26

0.51

3.7

Diphenyl ether

4.79

2.91

0.46

4.2

Fluoranthene

9.62

6.86

0.84

5.1

4,4’-DDT

23.55

18.24

1.26

6.5

1)OECD guideline 117, adopted 2004

Regression:        

                           Parameters:        a = 2.792

                                                        b = 2.782

                                                        r2= 0.978

Table4: log POW of the test item – 1st injection

Test item

tR/ min

k

log k

log POW

Disperse Brown 4

5.16

3.22

0.51

4.2

 


 

Table5: Calibration data 2nd injection

Calibration substance

tR / min

k

log k

log POW 1)

2-Butanone

1.40

0.15

-0.84

0.3

Cinnamyl alcohol

1.71

0.40

-0.40

1.9

2,6-Dichlorobenzonitrile

2.11

0.72

-0.14

2.6

Allyl phenyl ether

2.93

1.40

0.14

2.9

Benzophenone

2.65

1.17

0.07

3.2

Cumene

5.22

3.26

0.51

3.7

Diphenyl ether

4.80

2.92

0.47

4.2

Fluoranthene

9.61

6.85

0.84

5.1

4,4’-DDT

23.52

18.22

1.26

6.5

1)OECD guideline 117, adopted 2004

Regression:        

                           Parameters:        a = 2.788

                                                        b = 2.788

                                                        r2= 0.978

Table6: log POW of the test item – 2nd injection

Test item

tR/ min

k

log k

log POW

Disperse Brown 4

5.16

3.21

0.51

4.20

The partition coefficient POW of the test item was determined to be: 

log POW = 4.2

Executive summary:

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

It was found to be:

log POW = 4.2

 

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:

log POW = 4.2

 

Key value for chemical safety assessment

Log Kow (Log Pow):
4.2
at the temperature of:
25 °C

Additional information