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EC number: 274-395-5 | CAS number: 70209-97-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 03 November 2014 to 07 November 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:
- SOURCE OF TEST MATERIAL
- Source and lot/batch number of test material: AT-0027506800 - Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 0.97
- Temp.:
- 20 °C
- Remarks on result:
- other: pH is not available
- Type:
- Pow
- Partition coefficient:
- 9.4
- Temp.:
- 20 °C
- Remarks on result:
- other: pH is not available
- Conclusions:
- The partition coefficient n-octanol/water of FAT 20075/C at 20 °C was determined to Pow = 9.40 and Log Pow = 0.97.
- Executive summary:
The partition coefficient of FAT 20075/C was carried out according to OECD guideline 107 and EU method A.8 using shake flask method.
According to this preliminary test the solubility of the test item in n-octanol is about 1000 mg/ml (without correction of the purity). Based on the study results, the partition coefficient n-octanol/water of the test item at 20°C was determined to POW = 9.40 and Log POW = 0.97.
Reference
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.
Amount of test item in mg |
Volume in ml |
Total volume in ml |
Stirring time |
Appearance of mixture |
|
10 |
0.10 |
0.10 |
60 min |
undissolved |
|
0.50 |
0.50 |
60 min |
undissolved |
||
1.00 |
1.00 |
60 min |
Undissolved |
||
5.00 |
5.00 |
60 min |
Undissolved |
||
10.00 |
10.00 |
60 min |
Dissolved |
||
According to this preliminary test the solubility of the test item in n-octanol is about 1000 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/cswater
s= saturation
With the data obtained from the experiments in chapter 3.5.3 (cs = 1.38 g/l) and in the preliminary test (water solubility: cs = 27.4 mg/l) the partition coefficient was calculated as log POW 1.7.
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) |
0.05/10 |
0.05/10 |
0.05/10 |
0.05/10 |
End volume (ml) |
10 |
10 |
10 |
10 |
Measured concentration (μg/ml) |
6.54 |
7.39 |
6.78 |
-- |
Solubility (g/l) |
1.31 |
1.48 |
1.36 |
-- |
The values of the measured concentrations of the test item in n-octanol is 1.38 g/l.
Shake Flask method
A stock solution of the test item was prepared in n-octanol (pre-saturated with water):
5.9 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 (509 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/100 ml |
5.9 |
5.9 |
5.9 |
Stock solution in ml |
4 |
4 |
8 |
Flask concentration in μg |
236 |
236 |
472 |
Water volume in ml |
4 |
8 |
4 |
Measured concentration n-octanol phase (μg) |
216 |
212 |
425 |
Measured concentration water phase (μg) |
21.3 |
23.7 |
46.7 |
POW |
10.14 |
8.95 |
9.10 |
Log POW |
1.01 |
0.95 |
0.96 |
Description of key information
The partition coefficient of FAT 20075/C was carried out according to OECD guideline 107 and EU method A.8 using shake flask method. According to this preliminary test the solubility of the test item in n-octanol is about 1000 mg/ml (without correction of the purity). Based on the study results, the partition coefficient n-octanol/water of the test item at 20°C was determined to POW = 9.40 and Log POW = 0.97.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.97
- at the temperature of:
- 20 °C
Additional information
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