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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:
2018.3.12 ~ 2018.04.06
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)
GLP compliance:
not specified
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Sample name: supplied as a name of ESA
Appearance: Powder
Chemical name: 1,3,2-Dioxathiolane, 2,2-dioxide
ESA-171210-17173
Purity :≥ 99.5 %
Analytical method:
other: Gel Permeation Chromatography (GPC)
Type:
Pow
Partition coefficient:
0.37
Temp.:
23 °C
pH:
>= 1.4 - <= 1.7
Type:
log Pow
Partition coefficient:
-0.45
Temp.:
23 °C
pH:
>= 1.4 - <= 1.7
Details on results:
Preliminary estimate
A preliminary assessment of the partition coefficient was done based on the approximate solubility of the test material in n-octanol and water.

Approximate solubility in n-octanol : < 100 g/L (carried out by visual assessment)
Solubility in water : > 150 g/L (carried out by visual assessment) Approximate Pow : Approximately < 0.67
Estimated Log10 Pow : Approximately < - 0.18

According to OECD test guideline 107, Pow values within the range of log Pow -2 to 5 can be estimated using Shake-flask method. Therefore the Shake-flask method was used to measure the Log10 Pow of the sample.

Definitive test

n-Octanol test solution was prepared by diluting test material (0.400 g) to 500 mL with water saturated n-octanol.

Test 1: octanol test solution (90 mL)and octanol saturated water (45 mL) were combined in a volumetric flask and shaken for 20 minutes.
Test 2: octanol test solution (112 mL)and octanol saturated water (28 mL) were combined in a volumetric flask and shaken for 20 minutes. Test 3: octanol test solution (120 mL)and octanol saturated water (15 mL) were combined in a volumetric flask and shaken for 20 minutes.

The concentration of the test material in the sample solutions was determined by Gel Permeation Chromatography (GPC).

Results

Table 1. Partition coefficient (n-octanol / water) of ESA

 

Sample name

Partition coefficient (Pow)

Log10Pow

ESA

0.37

- 0.45

 

Combined volume of organic and aqueous phase and analyzed concentrations

 

 

Sample number

Volume of water saturatedn-octanol

Volume of n-octanol saturated water

Organic phase

Aqueous phase

Analyzed concentration (mg/L)

Analyzed concentration (mg/L)

 

pH

1

90

45

422.05

954.57

1.7

2

90

45

410.87

937.09

1.7

3

112

28

430.12

960.87

1.4

4

112

28

407.14

952.51

1.4

5

120

15

642.55

2 654.93

1.7

6

120

15

631.37

2 724.18

1.7

Partition coefficients for samples 

Sample number

n-octanol/ water volume ratio

Partition coefficient

Log10POW

1

2:1

0.44

-0.35

2

2:1

0.44

-0.36

3

4:1

0.45

-0.35

4

4:1

0.43

-0.37

5

8:1

0.24

-0.62

6

8:1

0.23

-0.63

Average

0.37

- 0.45

Standard deviation

0.10

0.14

Overall POW: 0.37

Log10POW: - 0.45

Temperature : 23

Conclusions:
The partition coefficient of the test material was determined to be 0.37 at 23 ºC, Log10 Pow - 0.45.
Executive summary:

The partition coefficient of the test material was determined to be 0.37 at 23 ºC, Log10 Pow - 0.45.

Description of key information

The partition coefficient of the test material was determined to be 0.37 at 23 ºC, Log10 Pow -0.45.

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.45
at the temperature of:
23 °C

Additional information