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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:
2014
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:
no
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Identification: FAT 92368/Y TE
Appearance: Yellow powder
Analytical method:
other: The concentration were quantified with absorbance vs concentration using UV/Vis Spectormeter
Key result
Type:
Pow
Partition coefficient:
17.41
Temp.:
20 °C
Remarks on result:
other: pH unknown
Key result
Type:
log Pow
Partition coefficient:
1.24
Temp.:
20 °C
Remarks on result:
other: pH unknown

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  0.10  0.10  60 min  Undissolved
   0.50  0.50  60 min  Undissolved
   1.00  1.00  60 min  Dissolved
   1.50  1.50  60 min  Dissolved

According to this preliminary test the solubility of the test item in n-octanol is about 100 mg/ml (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 = csoctanol /cs water

s= saturation

With the data obtained from the experiments in chapter 3.5.1 (cs= 100 g/l) and in the preliminary test (water solubility: cs= 182 g/l) the partition coefficient was calculated as log POW -0.3.

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

Experiment

A

B

C

D(blank)

Amount of test item (mg)

1000

1000

1000

--

Stirring time at 30°C (h)

24

48

72

72

Aliquot of the flasks (ml)

0.01/10/1

0.01/10/1

0.01/10/1

0.01/10/1

End volume (ml)

10

10

10

10

Measured concentration (μg/ml)

10.9

9.8

9.3

--

Solubility (g/l)

109

98

93

--

The values of the measured concentrations of the test item in n-octanol is 100 g/l.

Standard

Measured concentration (μg/ml)

% Recovery

Standard 2 (c= 30.60 μg/ml)

30.65

100.2 %

Standard 3 (c= 15.30 μg/ml)

15.36

100.4 %

Standard 4 (c= 7.65 μg/ml)

7.62

99.6 %

Recovery range from 99.6 % to 100.4 % indicates a sufficient accuracy of the analytical method.

 

Shake Flask method

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

12.5 mg/100 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 (435 nm) at 20 °C in each phase.

Experiment

A

Ratio 1:1

B

Ration 1:2

C

Ratio 2:1

Stock solution in mg/100 mL

12.5

12.5

12.5

Stock solution in mL

4

4

8

Flask concentration in μg

500

500

500

Water volume in ml

4

8

4

Measured concentration n-octanol phase (μg)

458.2

451.6

837.4

Measured concentration water phase (μg)

23.8

25.4

55.1

 Pow  19.25  17.78  15.20
 Log Pow  1.28  1.25  1.18
Conclusions:
The partition coefficient n-octanol/water of the test item at 20 °C was determined to be 1.24 (log Pow).
Executive summary:

The partition coefficent n-octanol/water of the test item ( FAT 92368/Y TE) at 20 °C was determined according to flask method speficied in OECD test guideline 107. Based on the individual solubility of test item in n-octanol and water, the n-octanol/water partition coefficient was determined to be 1.24 (log Pow).

Description of key information

The partition coefficent n-octanol/water of the test item ( FAT 92368/Y TE) at 20 °C was determined according to flask method speficied in OECD test guideline 107. Based on the individual solubility of test item in n-octanol and water, the n-octanol/water partition coefficient was determined to be 1.24 (log Pow).

Key value for chemical safety assessment

Log Kow (Log Pow):
1.24
at the temperature of:
20 °C

Additional information