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EC number: 240-968-3 | CAS number: 16919-19-0
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:
- Experiment start date - 05 December 2016; Experiment end date: 21 December 2016; Study completion date - 21 December 2016.
- 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:
- shake-flask method to: flask 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: FAT 93589/A TE
- Lot.: 0039898600
- Appearance: White crystals - Analytical method:
- other: ion chromatography
- Type:
- Pow
- Partition coefficient:
- 0
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not available
- Key result
- Type:
- log Pow
- Partition coefficient:
- -6.01
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not available
- Conclusions:
- The n-octanol/water partition coefficient of the test item was determined to be 0.000001 (log Pow = -6.01).
- Executive summary:
The partition coefficient of the test item was determined in a study conducted according to OECD Guideline 107 and EU Method A.8. Shake flask method was used for this purpose. Based on the findings of the study, the n-octanol/water partition coefficient of the test item was determined to be 0.000001 (log Pow = -6.01).
Reference
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 the test item in mg | Volume in mL | Total volume in mL | Stirring time | Appearance of mixture |
| 10 | 100 | 100 | 60 min | undissolved |
| 400 | 500 | 60 min | undissolved |
According to this preliminary test the solubility of the test item in n-octanol is below 0.02 g/L (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 = Cs octanol /Cs water
where s= saturation
With the data obtained from the experiments (solubility in n-octanol: Cs <0.02 g/L) and literature (water solubility: Cs = 186 g/l) the partition coefficient was calculated as log POW <-4. Due to the fact that the estimated log Pow is below -2, the partition coefficient n-octanol/water has to be estimated from the individual solubility in water and n-octanol.
Determination of the solubility in the n-octanol phase: Flask method
| Experiment | A | B | C | D (blank) |
| Amount of test item [mg] | 50 | 50 | 50 | - |
| Stirring time at 30 °C [h] | 24 | 48 | 72 | 72 |
| Measured fluoride concentration (mg/l) | 0.115 | 0.117 | 0.119 | - |
| Dilution | - | - | - | - |
| n-octanol solubility [g/L] | 0.00018 | 0.00019 | 0.00019 | - |
Average experiments A to C = 0.2 mg/L
Calculation of the partition coefficient log Pow from the individual solubility
By means of the flask method, the saturation concentration of the test item in n-octanol was determined to: Cs octanol = 0.0002 g/l. By means of the flask method, the saturation concentration of the test item in water was determined to: Cs water = 186 g/l
Pow = Cs octanol / Cs water = 0.0002/186 = 0.000001
log Pow = -6.01
Description of key information
The n-octanol/water partition coefficient of the test item was determined to be 0.000001 (log Pow = -6.01).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -6.01
- at the temperature of:
- 20 °C
Additional information
The partition coefficient of the test item was determined in a study conducted according to OECD Guideline 107 and EU Method A.8. Shake flask method was used for this purpose.
Based on the findings of the study, the n-octanol/water partition coefficient of the test item was determined to be 0.000001 (log Pow = -6.01).
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