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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
18 October 2019 - 31 October 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: the test substance was phlegmatized (15 mass% water addition) for the time of transportation. Before the study performance, the sample was dried at room temperature under vacuum conditions until a constant mass was obtained. The water content after drying process was determined using Karl Fischer method. The purity of test item after drying process was 99.88% ± 0.01%, and water content dropped to 0.391% ± 0.003%.
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
0.37
Temp.:
20 °C
pH:
>= 6.36 - <= 6.44

Table 1: Study solution

Sample

 

Weight

of the sample

[mg]

Dilution

[ml]

Cp

[mg/ml]

Peak area

 

Average peak area

Ap

X

[g/kg]

1/w

500.84

25

20.0336

252455

252912

252683.5

0.2386

2/w

500.78

25

20.0312

257274

256974

257124

0.2428

3/w

513.49

25

20.5396

306294

306745

306519.5

0.2823

4/w

500.47

25

20.0188

312814

313091

312952.5

0.2958

5/w

503.40

25

20.136

237580

237291

237435.5

0.2231

6/w

502.32

25

20.0928

233393

233111

233252

0.2196

stock1

81.88

25-1.0-25

0.131008

42285

42065

42175

6.0905

stock2

82.57

25-1.0-25

0.132112

42915

42809

42862

6.1380

1/o

83.14

25

3.326

124511

124607

124559

0.7086

2/o

84.96

25

3.398

127019

127351

127185

0.7080

3/o

83.43

25

3.337

146081

146155

146118

0.8284

4/o

82.91

25

3.316

143410

142931

143170.5

0.8167

5/o

83.38

25

3.335

110653

110433

110543

0.6271

6/o

84.53

25

3.381

111531

111159

111345

0.6230

Table 2. Results of measurements at 20 ºC:

Vial number

1

2

3

4

5

6

Temperature, °C

20.5

20.1

20.5

Volume of added stock solution, ml       

1

1

1

1

1

1

Volume of water, ml

6

6

8

8

4

4

Volume of 1-octanol, ml

5

5

3

3

7

7

Volume 1-octanol phase/volume of water phase

1:1

1:2

2:1

Test item concentration in water phase, g/l

0.2386

0.2428

0.2823

0.2958

0.2231

0.2196

Test item concentration in 1-octanol phase, g/kg

0.7086

0.7080

0.8284

0.8167

0.6271

0.6230

Test item concentration in 1-octanol phase, g/l

0.5846

0.5841

0.6834

0.6738

0.5174

0.5140

Mass of test item in water phase ∙103, g

1.4316

1.4568

2.2584

2.3664

0.8924

0.8784

Mass of test item  in 1-octanol phase ∙103, g

3.5076

3.5046

2.7337

2.6951

4.1389

4.1118

Mass of test item in both phases ∙103, g

4.9392

4.9614

4.9921

5.0615

5.0313

4.9902

Added mass of test item ∙103g                                      

5.0443

5.0443

5.0443

5.0443

5.0443

5.0443

Table 3. Calculated values of partition coefficient 1-octanol/water

Vial number

1

2

3

4

5

6

Volume 1-octanol phase/volume of water phase

1:1

1:2

2:1

Pow= C1-octanol/Cwater

2.45

2.41

2.42

2.28

2.32

2.34

log Pow= Log(C1-octanol/Cwater)

0.39

0.38

0.38

0.36

0.37

0.37

Average log Pow+ standard deviation

0.39 ± 0.01

0.37 ± 0.02

0.37 ± 0.00

Average log Pow+ standard deviation

0.37 ± 0.01

Table 4. Measured pH values:

        Vial number

1

2

3

4

5

6

pH before test

6.34

6.34

6.34

6.34

6.34

6.34

pH after test

6.38

6.44

6.43

6.36

6.43

6.44
Conclusions:
The experimentally obtained value of log Kow of the test substance at 20.0ºC is 0.37.
Executive summary:

The partition coefficient 1-octanol/water (log Kow) of the test item was determined according to EU method A.8 and OECD Guideline107, using the Shake Flask Method. The content of the substance in l-octanol and water was determined by a validated HPLC analysis. The partition coefficient 1-octanol/water (log Kow) at 20.0°C of the test item was found to be 0.37 ± 0.01 (pH 6.36 - 6.44).

Description of key information

Key study. Test method according to OECD 107 / EU Method A.8 (shake flask method), GLP study. The partition coefficient 1-octanol/water (log Kow) at 20.0°C of the test item is 0.37.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.37
at the temperature of:
20 °C

Additional information