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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:
November 24, 2017 to January 5, 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
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:
2.8
Temp.:
25 °C
pH:
9

Individual Result

Preliminary visual estimation of the n-octanol solubility

Increasing amounts of the test item were stirred with a defined volume of n-octanol at room temperature and visually checked for any undissolved parts.

Results of the preliminary visual estimation of the n-octanol solubility

Added amount of test item

/ mg

Total amount of test item

/ mg

Added volume of n-octanol

/ mL

Total volume of n-octanol

/ mL

Stirring time

/ h

Appearance of mixture

11.4

11.4

5

5

~ 2

dissolved

200.5

211.9

-

5

~67

Dissolved but solution very dark

202.0

413.9

-

5

~5

not dissolved

According to this preliminary test the solubility of the test item in n-octanol was below 83 g/L (without correction for the purity).

Calculation of the partition coefficient Log POW from the preliminary test

The partition coefficient POW may be estimated from the saturation concentrations in n-octanol and water. The estimated partition coefficient was calculated with the water solubility data determined in project PS20170229-5 (cS = 1.33 g/L) and the data obtained in the preliminary visual estimation of the n-octanol solubility.

It was calculated to be: log POW < 1.8.

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 the following tables.

Determination of the dead time t0

Dead time marker

tR / min

1stinjection

tR / min

2stinjection

tR / min
mean

Formamide

1.043

1.042

1.043

 Calibration data 1st injection

Calibration substance

tR / min

k

log k

log POW 1)

4-Acetylpyridine

1.179

0.13

-0.88

0.5

Benzonitril

1.397

0.34

-0.47

1.6

4-Chloraniline

1.443

0.38

-0.42

1.8

Atrazin

1.919

0.84

-0.08

2.6

2,3-Dichloraniline

1.922

0.84

-0.07

2.8

Diphenylamine

2.861

1.74

0.24

3.4

2,6-Diphenylpyridine

7.353

6.05

0.78

4.9

Triphenylamine

16.081

14.43

1.16

5.7

4,4’-DDT

22.062

20.16

1.30

6.5

1)OECD guideline 117, adopted 2004

Regression:        

                           Parameters:        a = 2.8506

                                                        b = 2.638

                                                        r2= 0.9963

log POWof the test item – 1st injection

Test item

tR/ min

k

log k

log POW

Basic Blue 3 Nitrate

2.02

0.94

-0.03

2.78

 

 

Calibration data 2nd injection

Calibration substance

tR / min

k

log k

log POW 4)

4-Acetylpyridine

1.179

0.13

-0.88

0.5

Benzonitril

1.397

0.34

-0.47

1.6

4-Chloraniline

1.441

0.38

-0.42

1.8

Atrazin

1.915

0.84

-0.08

2.6

2,3-Dichloraniline

1.923

0.84

-0.07

2.8

Diphenylamine

2.857

1.74

0.24

3.4

2,6-Diphenylpyridine

7.353

6.05

0.78

4.9

Triphenylamine

16.074

14.42

1.16

5.7

4,4’-DDT

22.063

20.16

1.30

6.5

4)OECD guideline 117, adopted 2004

 

Regression:        

                           Parameters:        a = 2.8522

                                                        b = 2.637

                                                        r2= 0.9963

log POW of the test item – 2nd injection

Test item

tR/ min

k

log k

log POW

Basic Blue 3 Nitrate

2.02

0.94

-0.03

2.78

 

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

log POW= 2.8

Executive summary:

The partition coefficient n-octanol/water of the test item Basic Blue 3 Nitrate was determined according to the HPLC method.

It was found to be:

log POW =  2.8

 

Description of key information

The partition coefficient n-octanol/water of the test item Basic Blue 3 Nitrate was determined according to the HPLC method.

It was found to be:

log POW=  2.8

 

Key value for chemical safety assessment

Log Kow (Log Pow):
2.8
at the temperature of:
25 °C

Additional information