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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:
Experimental Starting Date: 05/12/2015; Experimental Completion Date: 05/13/2015
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)
Deviations:
no
GLP compliance:
yes
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Identification: FAT 20036/G TE Lot. MH-0033439900
Appearance: Blue powder
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
-0.7
Temp.:
20 °C
Remarks on result:
other: pH is not specified
Type:
Pow
Partition coefficient:
0.198
Temp.:
20 °C
Remarks on result:
other: pH is not specified

Preliminary Visual Estimation of the n-octanol solubility

Different amounts of the test item were stirred with different amounts of n-octanol at room temperature and visually checked for any undissolved particles.

Amount of test item in mg  Volume in ml  Total volume in ml  Stirring time  Appearance of mixture
 100 10  10  60 min  undissolved
 100  20  20  60 min  undissolved
 100  50  50   60 min  dissolved

According to this preliminary test the solubility of the test item in n-octanol is about 2 g/l (without correction of the purity).

Calculation of the partition coefficient log Pow from the preliminary tests.

The partition coefficient P ow may be estimated from the saturation concentrations in n-octanol and water by the following equation:

P ow = cs octanol /cs water

s= saturation

With the data obtained from the experiments in chapter 3.5.1 (cs = 2 g/l) and in the preliminary test (water solubility: cs = 53.7 g/l) the partition coefficient was calculated as log POW -1.4.

Determination of the solubility in the n-Octanol phase: Flask Method.

Solubility of the test item-experiment A to D:

Experiment  A  B  C  D (Blank)
 Amount of test item in mg  1000   1000   1000  -
 Stirring time at 30°C (h)  24  48  72  72
 Aliquot of the flask (ml)/end volume (ml)  0.05/10   0.05/10  0.05/10  0.05/10
 Measured concentration (microgr/ml)  15.0   15.2   15.0  -
 Solubility (mg/l)  3.0  3.0  3.0  -

The values of the measured concentrations of the test item in n-octanol is 3.0 g/l.

Concentrations of the standards for recheck:

Standard  Measured concentration (μg/ml)  % Recovery
 Sample 3 (c= 10 microgr/ml)  9.85  98.5

The recovery of 98.5 % indicates a sufficient accuracy of the analytical method.

SHAKE FLASK METHOD:

A stock solution of the test item was prepared in octanol (pre-saturated with water):

80 mg/50 ml. Three different experiments (double determination) was started with following ratios of octanol/water: A (1:1); B (1:2); C (2:1).

After phase separation by centrifugation, the total concentration of the test substance was determined by VIS-spectroscopy (636 nm) at 20°C in each phase.

Determination of the partition coefficient

Experiment

Ratio octanol/water

A

Ratio 1:1

B

Ratio 1:2

C

Ratio 2:1

Stock solution in mg/50 ml

158

158

158

Stock solution in ml

4

4

8

Flask concentration in mg

6.4

6.4

12.8

Water volume in ml

4

8

4

Aliquot (water phase)

0.02/10

0.05/10

0.05/10

Aliquot (octanol phase)

0.10/10

0.20/10

0.20/10

Measured concentration

n-octanol phase (μg/ml)

2.00

4.38

4.43

Measured concentration

water phase (μg/ml)

2.27

9.19

3.10

Measured concentration

n-octanol phase (mg)

0.80

1.75

0.89

Measured concentration

water phase (μg)

4.54

7.35

4.96

Pow

0.176

0.238

0.179

Log Pow

-0.75

-0.62

-0.75

Conclusions:
The partition coefficient n-octanol/water of the test item at 20 °C was determined to be -0.70 (log Pow).
Executive summary:

The partition coefficient n-octanol/water of FAT 20036/G TE was determined in a study conducted according to EU Method A.8 and OECD Guidelines 107 and 117. Shake flask method was used for the main study. Based on the individual solubility of test item in n-octanol and water, the partition coefficient of the test item at 20 °C was determined to be -0.70 (log Pow; Pow = 0.198).

Description of key information

The partition coefficient n-octanol/water of FAT 20036/G TE was determined in a study conducted according to EU Method A.8 and OECD Guidelines 107 and 117. Shake flask method was used for the main study. Based on the individual solubility of test item in n-octanol and water, the partition coefficient of the test item at 20 °C was determined to be -0.70 (log Pow; Pow = 0.198).

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.7
at the temperature of:
20 °C

Additional information