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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:
15 February 2018 - 05 March 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
gas chromatography
Key result
Type:
log Pow
Partition coefficient:
3.55
Temp.:
20 °C
pH:
>= 6.55 - <= 6.7
Details on results:
The logarithm to the base 10 partition coefficient 1-octanol/water (log Pow) at 20.0 °C and at pH ranging 6.55 - 6.70 is 3.55 ± 0.22.

Vial number

1

2

3

4

5

6

Temperature,°C

19.7

19.9

19.9

Volume of added stock solution, mL

1

1

1

1

1

1

Volume of water, mL

5

5

6.7

6.7

3.3

3.3

Volume of 1-octanol, mL

4

4

2.3

2.3

5.7

5.7

Volume 1-octanol phase/

volume of water phase

1:1

1:2

2:1

Test item concentration in water phase, g/L

0.00023

0.00022

0.00034

0.00035

0.00017

0.00020

Test item concentration in1-octanol phase, g/kg

1.0157

1.0149

1.5177

1.5091

0.7608

0.7565

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

0.8380

0.8373

1.2521

1.2450

0.6277

0.6241

Mass of test item in water phase103, g

0.0012

0.0011

0.0023

0.0023

0.0006

0.0007

Mass of test item in 1-octanol phase103, g

4.1900

4.1865

4.1319

4.1085

4.2056

4.1815

Mass of test item in both phases103, g

4.1912

4.1876

4.1342

4.1108

4.2062

4.1822

Added mass of test tiem 103, g

4.3863

4.3863

4.3863

4.3863

4.3863

4.3863

pH values of water phase:

Vial number

1

2

3

4

5

6

pH before test

5.99

5.99

5.99

5.99

5.99

5.99

pH after test

6.67

6.66

6.55

6.57

6.70

6.69

Partition coefficient l-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

3643.5

3805.9

3682.6

3557.1

3692.4

3120.5

log Pow= log(C1-octanol/Cwater)

3.56

3.58

3.57

3.55

3.57

3.49

Average log Pow+ standard deviation

3.57 ± 0.01

3.56 ± 0.01

3.53 ± 0.06

Average log Pow+ standard deviation

3.55±0.02

Conclusions:
The partition coefficient 1-octanol/water (log Pow) at 20.0 ºC and at pH ranging 6.55 - 6.70 is 3.55 ± 0.02.
Executive summary:

The l-octanol/water partition coefficient determination was performed according to OECD Guideline 107 and EU Method A.8 (GLP study). The flask method was used. The test item measurement both in water and l-octanol phases was conducted with a validated GC-FID method. The partition coefficient 1-octanol/water (log Pow) at 20.0 ºC and at pH ranging 6.55 - 6.70 is 3.55 ± 0.02.

Description of key information

Key study: OECD Guideline 107 and EU Method A.8. GLP study. The partition coefficient 1-octanol/water (log Pow) at 20.0 ºC and at pH ranging 6.55 - 6.70 is 3.55 ± 0.02.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.55
at the temperature of:
20 °C

Additional information