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EC number: 261-693-5 | CAS number: 59312-61-7
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:
- 08 Septembet 2015 to 20 September 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
- 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
- Code number of the test material as used in the study report: FAT 93460/D
- Source and lot No. of test material: Lot: 20140721 - Analytical method:
- photometric method
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 5.39
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not available
- Details on results:
- 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
As cs octanol >0.1 g/L and the cs water = <0.7 μg/L (preliminary test) are known, the partition coefficient was calculated as log POW 5.2.
Due to the fact that the estimated log Pow is above 4, the partition coefficient n-octanol/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 of 3 experiments: 173.6 mg/L
By means of the flask method, the saturation concentration of the test item in water was determined to: cs water <0.7 μg/L
The recovery ranges from 101.5 % to 101.8 % indicated a sufficient accuracy of the analytical method.
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 = 173.6 mg/L
By means of the flask method, the saturation concentration of the test item in water was determined to be: cs water <0.7 μg/L.
Pow = cs octanol / cs water: 173600 μg/L /<0.7 μg/L.
Pow: 248000
Log pow: >5.39 - Conclusions:
- The n-octanol/water partition coefficent of the test item at 20 °C, from the individual solubility in water and n-octanol, was determined to be (log Pow) >5.39.
- Executive summary:
A test was conducted to evaluate the n-octanol/water partition coefficient of the test substance according to OECD Guideline 107 and 117 as well as EU Method A.8. Flask method was used for this purpose. Based on the findings of the study, the n-octanol/water partition coefficent of the test item at 20 °C, from the individual solubility in water and n-octanol, was determined to be (log Pow) >5.39.
Reference
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.
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 |
50 |
50 |
60 min |
undissolved |
10 |
100 |
100 |
60 min |
dissolved |
According to this preliminary test the solubility of the test item in n-octanol is above 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) |
1600 |
1600 |
1600 |
-- |
Stirring time at 30 °C (h) |
24 |
48 |
72 |
72 |
Measured concentration (mg/l) |
4.31 |
4.44 |
4.28 |
-- |
Dilution factor |
40 |
40 |
40 |
-- |
n-Octanol solubility (mg/l) |
172.4 |
177.7 |
170.7 |
-- |
Average experiments Ato C: 173.6mg/L
Description of key information
A test was conducted to evaluate the n-octanol water partition coefficient of the test substance according to OECD Guideline 107 and 117 as well as EU Method A.8. Flask method was used for this purpose. Based on the findings of the study, the n-octanol/water partition coefficent of the test item at 20 °C, from the individual solubility in water and n-octanol, was determined to be (log Pow) >5.39.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.39
- at the temperature of:
- 20 °C
Additional information
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