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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:
from 2017-08-28 to 2017-09-06
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
Pow
Partition coefficient:
0.092
Temp.:
20 °C
pH:
>= 2.62 - <= 2.79
Key result
Type:
log Pow
Partition coefficient:
-1.04
Temp.:
20 °C
pH:
>= 2.62 - <= 2.79
Details on results:
The calibration solutions were prepared in 1 – 50 μg/mL range. The calibration samples were analysed by HPLC-UV method with three replicate injections from each. The concentration of Oxaloacetic acid was calculated with the help of the calibration equation.

Measured concentrations

Ratio of solvents
(n-Octanol : Water)

Measured concentration in
n-octanol phase
(µg/mL)

Measured concentration in
aqueous phase
(µg/mL)

pH

1:1

42.8

477

2.74

43.5

462

2.74

41.1

461

2.74

Mean

42.5

467

2.74

RSD%

3

2

-

Measured quantity of test item (Mo; Mw)

1062 µg

11666 µg

-

Total nominal quantity of test item (Ms)

13146 µg

Total quantity of test item (Mo+ Mw)

12727 µg

Recovery

97 %

Ratio of solvents
(n-Octanol : Water)

Measured concentration in
n-octanol phase
(µg/mL)

Measured concentration in
aqueous phase
(µg/mL)

pH

1:2

29.0

353

2.79

32.5

382

2.79

30.3

371

2.79

Mean

30.6

369

2.79

RSD%

6

4

-

Measured quantity of test item (Mo; Mw)

511 µg

12273 µg

-

Total nominal quantity of test item (Ms)

13146 µg

Total quantity of test item (Mo+ Mw)

12784 µg

Recovery

97 %

2:1

65.0

635

2.63

63.1

640

2.62

66.2

641

2.62

Mean

64.8

639

2.62

RSD%

2

0.5

-

Measured quantity of test item (Mo; Mw)

2157 µg

10664 µg

-

Total nominal quantity of test item (Ms)

13146µg

Total quantity of test item (Mo+ Mw)

12821 µg

Recovery

98%

Calculated partition coefficient (Pow) and log Pow

Ratio of solvents
(n-Octanol : Water)

Partition coefficient

Log Partition coefficient

Pow

Log Pow

1:1

0.0910

-1.04

1:2

0.0830

-1.08

2:1

0.1014

-0.99

Mean all

0.0918

-1.04

Conclusions:
The partition coefficient of the test item was determined to be 0.0918 using the shake flask method. The log Pow was determined to be -1.04.
Executive summary:

A study was conducted in accordance with OECD TG 107, Regulation (EC) No 440/2008 method A.8 and OPPTS 830.7550 to determine the partition coefficient of the test substance using the shake flask method. A stock solution of the test substance was prepared in n-octanol presaturated with water. The samples in the octanol phase were extracted with water. The water phase was diluted and analysed using HPLC. Test vessels with octanol/water mixture in different ratios were shaked for 5 minutes by hand. Separation of the two phases was achieved by centrifugation at 20 °C (5 min, 4000 rpm). Then the two phases were analysed using HPLC. The partition coefficient of the test item was determined to be 0.0918. The log Pow was determined to be -1.04.

Description of key information

The partition coefficient of the test item was determined to be 0.0918 using the shake flask method. The log Pow was determined to be -1.04.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.04
at the temperature of:
20 °C

Additional information

A study (reference 4.7-1) was conducted in accordance with OECD TG 107, Regulation (EC) No 440/2008 method A.8 and OPPTS 830.7550 to determine the partition coefficient of the test substance using the shake flask method. A stock solution of the test substance was prepared in n-octanol presaturated with water. The samples in the octanol phase were extracted with water. The water phase was diluted and analysed using HPLC. Test vessels with octanol/water mixture in different ratios were shaked for 5 minutes by hand. Separation of the two phases was achieved by centrifugation at 20 °C (5 min, 4000 rpm). Then the two phases were analysed using HPLC. The partition coefficient of the test item was determined to be 0.0918. The log Pow was determined to be -1.04.