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EC number: 228-779-4 | CAS number: 6358-57-2
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:
- December from 07 to 11, 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
- Reason / purpose for cross-reference:
- reference to other study
- Remarks:
- validation of analytical method
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- adopted July 27, 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Version / remarks:
- August 1996
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- Pow
- Partition coefficient:
- 0.138
- Temp.:
- 20 °C
- pH:
- ca. 9
- Type:
- log Pow
- Partition coefficient:
- -0.86
- Temp.:
- 20 °C
- pH:
- ca. 9
- Details on results:
- The partition coefficient (Pow) of test item in n-octanol - water was determined to be 0.138 ± 0.021 (95 % confidence interval) at 20 °C and pH ~9, which corresponds to log Pow of -0.86 using the shake flask method.
The nine log Pow values were within a range of ± 0.3 log units and thus complied with the guidelines. - Conclusions:
- Pow: 0.138 at 20 °C and pH ca 9
log Pow: -0.86 at 20 °C and pH 9 - Executive summary:
The partition coefficient of the test item was determined using shake-flask method, in accordante with the method and procedures outlined into the OECD guideline 107. The concentration in the aqueous and octanol phases was determined by HPLC-UV validate method. A preliminary assay was run in order to estimate the partition coefficient from the ratio of the solubility of the test item in the pure solvents; the partition coefficient resulted to be 1.12x10 -2, which corresponds to log Pow of -1.95, thus the shake-flask method was used.
Three experiments were carried out applying different solvent ratios.
In the first experiment, the calculated volume ratio was applied, in the second, this ratio is divided by two and in the third, this ratio is multiplied by two. Test temperature was 20 ± 1 °C. Three parallel tests were carried out at all solvent ratios in 15 ml centrifuge tubes. The test vessels were shaken by hand through 180 ° about its transverse axis, hundred times during five minutes.
The partition coefficient (Pow) of test item in n-octanol - water was determined to be 0.138 ± 0.021 (95 % confidence interval) at 20 °C and pH ~9, which corresponds to log Pow of -0.86 using the shake flask method.
The nine log Pow values were within a range of ± 0.3 log units and thus complied with the guidelines.
Conclusion
Pow: 0.138 at 20 °C and pH ca 9
log Pow: -0.86 at 20 °C and pH 9
Reference
Calculated partition coefficient (Pow) and log Pow
Ratio of solvents (n-octanol : Water) |
Partition coefficient |
Log Partition coefficient |
pH conditions |
||
| Pow | Mean | Log Pow | Mean | Mean | |
| 1 : 1 | 0.147 | 0.138 | -0.83 | -0.86 | 9.08 |
| 0.135 | -0.87 | ||||
| 0.132 | -0.88 | ||||
| 1 : 2 | 0.158 | 0.17 | -0.8 | -0.77 | 9.06 |
| 0.183 | -0.74 | ||||
| -* | -* | ||||
| 2 : 1 | 0.129 | 0.116 | -0.89 | -0.94 | 9.46 |
| 0.117 | -0.93 | ||||
| 0.103 | -0.99 | ||||
| Mean all with 95 % confidence interval | 0.138 ± 0.021 | - | - | -0.86 | - |
-*outliner data, excluded from the calculation
Measured concentrations
| Ratio of solvents (n-octanol : Water) | Measured concentration in | pH | |
| n-octanol phase (µg/ml) | aqueous phase (µg/ml) | ||
| 1 : 1 | 0.46 | 3.09 | 9.09 |
| 0.45 | 3.31 | ||
| 0.44 | 3.32 | ||
| Mean | 0.45 | 3.24 | |
| RSD % | 2 | 4 | - |
| Measured quantity of test item (Mo; Mw) | 10.7 µg | 77.7 µg | - |
| Total nominal quantity of test item (Ms) | 86.7 µg | ||
| Total quantity of test item (Mo+Mw) in the two-phase system | 88.5 µg | ||
| Recovery | 102 % | ||
| 1 : 2 | 0.49 | 3.12 | 9.06 |
| 0.47 | 2.57 | ||
| -* | 2.73 | ||
| Mean | 0.48 | 2.81 | |
| RSD % | - | 10 | - |
| Measured quantity of test item (Mo; Mw) | 7.7 µg | 89.9 µg | - |
| Total nominal quantity of test item (Ms) | 86.7 µg | ||
Total quantity of test item (Mo+Mw) in the two-phase system |
97.6 µg | ||
| Recovery | 113 % | ||
| 333 % | |||
| 2 : 1 | 0.49 | 3.79 | 9.46 |
| 0.51 | 4.36 | ||
| 0.43 | 4.22 | ||
| Mean | 0.48 | 4.12 | |
| RSD % | 8 | 7 | - |
| Measured quantity of test item (Mo; Mw) | 15.3 µg | 66.0 µg | - |
| Total nominal quantity of test item (Ms) | 86.7 µg | ||
| Total quantity of test item (Mo+Mw) in the two-phase system | 81.3 µg | ||
| Recovery | 94 % | ||
-*outliner data, excluded from the calculation
Description of key information
log Pow: -0.86 at 20 °C and pH 9
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.86
- at the temperature of:
- 20 °C
Additional information
OECD 107 - Shake flask method
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