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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:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
not specified
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
not specified
GLP compliance:
no
Type of method:
other: Shake flask and HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: AT-29381400
Analytical method:
other: UV/VIS method
Type:
Pow
Partition coefficient:
1.39
Temp.:
20 °C
Remarks on result:
other: pH not specified
Type:
log Pow
Partition coefficient:
0.144
Temp.:
20 °C
Remarks on result:
other: pH not specified
Details on results:
Individual Results:
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. According to this preliminary test the solubility of the test item in n-octanol is about 10 g/l (without correction of the purity).

Calculation of the partition coefficient log Pow from the preliminary tests:
The partition coefficient Pow may be estimated from the saturation concentrations in n-octanol and water by the following equation:
Pow = cs octanol /cs water
s= saturation
With the data obtained from the experiments in chapter 3.5.1 (cs = 10 g/l) and in the preliminary test (water solubility: cs = 1.02 g/l) the partition coefficient was calculated as log Pow 1.0.

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

The values of the measured concentrations of the test item in n-octanol is 26.7 g/l.

With the data obtained from the experiments in chapter 3.5.3 (cs = 26.7 g/l) and in the preliminary test (water solubility: cs = 1.02 g/l) the partition coefficient was calculated as log Pow 1.41.

The recovery of 101.1 % indicates a sufficient accuracy of the analytical method.

Shake Flask method:

A stock solution of the test item was prepared in water: 15.3 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 (597 nm) at 20 °C in each phase.

Conclusions:
The partition coefficent n-octanol/water of the FAT 20200/C at 20 °C was determined to:
Pow = 1.39
Log Pow = 0.144
Executive summary:

Determination of the partition coefficient n-octanol / water of the FAT 20200/C was carried out according to OECD 107 and OECD 117 guidelines. The partition coefficient P ow estimated from the saturation concentrations in n-octanol and water by the following equation:

P ow = csoctanol/cswater

s= saturation

While determination of the solubility in the n-Octanol phase was carried out as per Flask method. A stock solution of the test item was prepared in water: 15,3 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 (597 nm) at 20 °C in each phase.

Based on the study results, the partition coefficent n-octanol/water of the FAT 20200/C at 20 °C, POW was 1.39 and Log POW was 0.144

Description of key information

Determination of the partition coefficient n-octanol / water of the FAT 20200/C was carried out according to OECD 107 and OECD 117 guidelines.The partition coefficient P ow estimated from the saturation concentrations in n-octanol and water by the following equation:

P ow = csoctanol/cswater

s= saturation

While determination of the solubility in the n-Octanol phase was carried out as per Flask method. A stock solution of the test item was prepared in water: 15.3 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 (597 nm) at 20 °C in each phase. Based on the study results, the partition coefficent n-octanol/water of the FAT 20200/C at 20 °C, POW was 1.39 and Log POW was 0.144

Key value for chemical safety assessment

Log Kow (Log Pow):
0.144
at the temperature of:
20 °C

Additional information