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EC number: 614-283-9 | CAS number: 68127-59-3
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 31-Oct-2017 to 01-Dec-2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- reaction mass of (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid and (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid
- EC Number:
- 614-283-9
- Cas Number:
- 68127-59-3
- Molecular formula:
- C9H10ClF3O2
- IUPAC Name:
- reaction mass of (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid and (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid
- Test material form:
- solid
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- Pow
- Partition coefficient:
- 1 600
- Temp.:
- 20 °C
- pH:
- 5
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.2
- Temp.:
- 20 °C
- pH:
- 5
- Key result
- Type:
- Pow
- Partition coefficient:
- 24
- Temp.:
- 20 °C
- pH:
- 6.9
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.4
- Temp.:
- 20 °C
- pH:
- 6.9
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.7
- Temp.:
- 20 °C
- pH:
- 8.9
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.16
- Temp.:
- 20 °C
- pH:
- 8.9
- Details on results:
- Composition and concentration of buffers
- Citrate buffer (pH 5.0): 0.096 mole/l citric acid plus 0.20 mole/l sodium hydroxide
- Phosphate buffer (pH 7.0): 0.041 mole/l disodium hydrogen phosphate plus 0.028 mole/l potassium dihydrogen phosphate
- Borax buffer (pH 9.0): 0.043 mole/l disodium tetraborate plus 0.017 mole/l potassium dihydrogen phosphate
- Octanol: the purity of the octanol was ≥ 99.5 %
Concentration of the stock solution:
The reference solution with an accurately know test material concentration of 10.00 mg/l in was used in analyis of buffer pH 5.0 and buffer pH 7.0
Similarly, a check reference solution with acutely know test material concentration of 9.92 mg/l was used in analysis of buffer pH 9.0
Any other information on results incl. tables
Table 2: Results in different buffer solutions
pH 5.0
| Pow | 1609.781 | 1607.075 | 1602.999 | 1610.807 | 1592.021 | 1629.035 |
| Average Pow ± S.D. | 1600 ± 12 | |||||
pH 6.9
| Pow | 23.62989 | 23.42187 | 23.74004 | 23.81075 | 23.61912 | 23.57977 |
| Average Pow ± S.D. | 24 ± 0.13 | |||||
pH 8.9
| Pow | 0.69394 | 0.69059 | 0.67737 | 0.66691 | 0.72306 | 0.72638 |
| Average Pow ± S.D. | 0.70 ± 0.024 | |||||
Applicant's summary and conclusion
- Conclusions:
- The 1- octanol / water partition coefficient (Pow) of test material has been determined at 20 °C using the shake-flask method to be:
Pow = 1600 ( ± 12) log Pow = 3.2 at pH 5.0
Pow = 24 (± 0.13) log Pow = 1.4 at pH 6.9
Pow = 0.70 ( ± 0.024) log Pow = -0.16 at pH 8.9 - Executive summary:
The 1- octanol / water partition coefficient (Pow) of test material has been determined at 20 °C using the shake-flask method to be:
Pow = 1600 ( ± 12) log Pow = 3.2 at pH 5.0
Pow = 24 (± 0.13) log Pow = 1.4 at pH 6.9
Pow = 0.70 ( ± 0.024) log Pow = -0.16 at pH 8.9
The final log Pow results have been quoted correct to two significant figures and log Pow is the logarithm to base 10 of Pow. The octanol/water partition coefficient has been determined using the shake-flask method. This study was performed in accordance with the EU method A.8., Official Journal of the European Communities, 92/69/EEC, No L 383, December 1992 and the OECD guideline for the testing of chemicals, number 107, July 1995. The experiment were performed under GLP.
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