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EC number: 274-397-6 | CAS number: 70209-99-3
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:
- 20 Oct 2015 to 28 Oct 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 - Shake Flask Method)
- 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
- Identification: FAT 92349/B TE
- Source and lot No.of test material: 26/2014
OTHER SPECIFICS:
- Appearance: Dark blue powder - Analytical method:
- other: UV/VIS
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.33
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not specified
- Type:
- Pow
- Partition coefficient:
- 0
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not specified
- Details on results:
- Individual Results:
Preliminary Visual Estimation of the n-octanol solubility:
10 mg 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 below 0.1 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 octanol < 0.1 g/L) and the preliminary test (cs water = 57.8 g/L), the partition coefficient was calculated as log Pow < -2.8.
Due to the fact that the estimated log Pow is below -2, the partition coefficient noctanol/water has to be estimated from the individual solubilities in water and n-octanol.
Determination of the solubility in the n-octanol phase: Flask Method: Average 3 experiments: 27.1 mg/L.
The recovery range from 99.3 % to 101.2 % indicates a sufficient accuracy of the analytical method. - Conclusions:
- The n-octanol/water partition coefficent of the test item at 20 °C was determined to be 0.00047 (log Pow = -3.33).
- Executive summary:
The partition coefficient of the test substance was determined in a study conducted according to OECD Guideline 107. The partition coefficient Pow was estimated from the saturation concentrations in n-octanol and water estimated using the flask method. 0.027 g/L and 57.8 g/L were the saturation concentrations in the n-octanol and water, respectively. Based on the findings of this study, the n-octanol/water partition coefficient was determined to be 0.00047 (log Pow = -3.33) at 20 °C.
Reference
Calculation of the partition coefficient log Pow from the individual solubilities:
By means of the flask method, the saturation concentration of the test item in n-octanol was determined to be: cs octanol = 0.027 g/L
By means of the flask method, the saturation concentration of the test item in water was determined to be: cs water = 57.8 g/L
Pow = 0.00047
log Pow = -3.33
Preliminary Visual Estimation of the n-Octanol solubility
10 mg 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 |
10 |
10 |
60 min |
undissolved |
10 |
40 |
50 |
60 min |
undissolved |
10 |
50 |
100 |
60 min |
undissolved |
According to this preliminary test the solubility of the test item in n-octanol is below 0.1 g/L (without correction of the purity).
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 |
Measured concentration (mg/L) |
23.9 |
28 |
29.3 |
-- |
Dilution factor |
- |
- |
- |
-- |
n-Octanol solubility (mg/L) |
23.9 |
28.0 |
29.3 |
-- |
Average experiments A to C: 27.1 mg/L
Description of key information
The partition coefficient of the test substance was determined in a study conducted according to OECD Guideline 107. The partition coefficient Pow was estimated from the saturation concentrations in n-octanol and water estimated using the flask method. 0.027 g/L and 57.8 g/L were the saturation concentrations in the n-octanol and water, respectively. Based on the findings of this study, the n-octanol/water partition coefficient was determined to be 0.00047 (log Pow = -3.33) at 20 °C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -3.33
- at the temperature of:
- 20 °C
Additional information
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