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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:
2020-06-02 to 2020-07-23
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)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
-4.78
Temp.:
23 °C
pH:
6.3
Remarks on result:
other: Mean result of three different phase ratios

Table 1 shows concentrations, the mass balance and pH values of experiments A-F.

Table 1: Information on experiments A-F

Experiment:

A

B

C

D

E

F

Phase ratio
1-octanol : aqueous phase

2 : 1

2 : 1

1 : 1

1 : 1

1 : 2

1 : 2

Volume of the

1-octanol phase [mL]

30

30

20

20

15

15

Volume of the

aqueous phase [mL]

15

15

20

20

30

30

Concentration in the
1-octanol phase

[mg/L]

1.1850E-02

1.2000E-02

1.8550E-02

1.8050E-02

2.3850E-02

2.3950E-02

Concentration in the
aqueous phase

[mg/L]

749.865

745.516

1108.140

1083.778

1437.525

1433.043

Mass balance [mg]

(theoretical)

11.094

11.094

22.187

22.187

44.374

44.374

Mass balance [mg]

(measured)

11.248

11.183

22.163

21.676

43.126

42.991

Mass balance [%]

101

101

100

98

97

97

pH of the

aqueous phase

6.57

6.55

6.32

6.30

5.99

5.99

pH of the 1-octanol saturated water

7.08

-

-

-

-

-

Partition coefficients of experiments A-F are shown in Table 2.

Table 2: Partition coefficients of experiments A-F

Exp.

Pow

Average Pow

SD

RSD [%]

Log Pow

A
B

1.5803E-05

1.6096E-05

1.5950E-05

2.07E-07

1.30

- 4.797

C
D

1.6740E-05

1.6550E-05

1.6697E-05

6.01E-08

0.36

- 4.777

E
F

1.6591E-05

1.6713E-05

1.6652E-05

8.60E-08

0.52

- 4.779

Average

Pow = 1.6433E-05

3.89E-07

2.4

-

-

Log Pow = - 4.78

-

-

-

The values were calculated on basis of all available digits from raw data.

Conclusions:
The partition coefficient of the test item at 23 °C is -4.78 (pH 6.3).
Executive summary:

The partition coefficient of the test item was determined according to OECD guideline 107 by the shake flask method. The partition coefficient of the test item at 23 °C is -4.78 (pH 6.3).

Description of key information

The partition coefficient of the test item was determined according to OECD guideline 107 by the shake flask method. The partition coefficient of the test item at 23 °C is -4.78 (pH 6.3).

Key value for chemical safety assessment

Log Kow (Log Pow):
-4.78
at the temperature of:
23 °C

Additional information