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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
November 17, 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report Date:
2017

Materials and methods

Test guidelineopen allclose all
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

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
4.7
Temp.:
25 °C
pH:
4.7

Any other information on results incl. tables

 Individual results

 Calculation of the partition coefficient log POW from the preliminary test

The program KOWWIN (part of EPI Suite) was used for calculating the log POW of the test item. The calculated value was 4.6.

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 Table 6.

Table2: Determination of the dead time t0

Dead time marker

tR / min

1stinjection

tR / min

2stinjection

tR / min
mean

Formamide

1.04

1.04

1.04

Dead time:     t0 = 1.04 min

Table3: Calibration data 1st injection

Calibration substance

tR / min

k

log k

log POW 1)

2-Butanone

1.24

0.19

-0.73

0.3

Acetanilide

1.31

0.26

-0.59

1.0

Cinnamyl alcohol

1.58

0.51

-0.29

1.9

2,6-Dichlorobenzonitrile

2.01

0.93

-0.03

2.6

Allyl phenyl ether

2.92

1.80

0.25

2.9

Benzophenone

2.61

1.50

0.18

3.2

Cumene

5.43

4.20

0.62

3.7

Diphenyl ether

4.97

3.76

0.58

4.2

Fluoranthene

10.24

8.81

0.94

5.1

4,4’-DDT

25.84

23.75

1.38

6.5

1)OECD guideline 117, adopted 2004

Regression:        

                           Parameters:               a = 2.509

                                                            b = 2.747

                                                            r2= 0.9809

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

Test item

tR/ min

k

log k

log POW

Disperse Yellow 198

7.69

6.37

0.80

4.7

 

 Table5: Calibration data 2nd injection

Calibration substance

tR / min

k

log k

log POW 4)

2-Butanone

1.24

0.19

-0.73

0.3

Acetanilide

1.31

0.26

-0.59

1.0

Cinnamyl alcohol

1.58

0.51

-0.29

1.9

2,6-Dichlorobenzonitrile

2.01

0.93

-0.03

2.6

Allyl phenyl ether

2.92

1.80

0.25

2.9

Benzophenone

2.60

1.49

0.17

3.2

Cumene

5.43

4.20

0.62

3.7

Diphenyl ether

4.96

3.75

0.57

4.2

Fluoranthene

10.22

8.79

0.94

5.1

4,4’-DDT

25.75

23.66

1.37

6.5

4)OECD guideline 117, adopted 2004

Regression:        

                           Parameters:        a = 2.507

                                                     b = 2.751

                                                     r2= 0.9808

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

Test item

tR/ min

k

log k

log POW

Disperse Yellow 198

7.67

6.35

0.80

4.7

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

log POW= 4.7

Applicant's summary and conclusion

Executive summary:

The partition coefficient n-octanol/water of the test item Disperse Yellow 198 was determined according to the HPLC method. It was found to be 4.7.