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EC number: 284-748-5 | CAS number: 84962-50-5
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:
- March from 01 to 05, 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:
- validated 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:
- yes
- Remarks:
- The stock solution of the test item was prepared in water saturated with n-octanol. This procedure deviates from the guideline, but is considered scientifically valid.
- 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:
- 0.144
- Temp.:
- 20 °C
- pH:
- ca. 6.75
- Type:
- log Pow
- Partition coefficient:
- -0.848
- Temp.:
- 20 °C
- pH:
- ca. 6.75
- Conclusions:
- log Pow: -0.85 at 20 °C and pH ca 6.75
- Executive summary:
The partition coefficient of the test item was determined usingshake-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. On the basis of the preliminary assay, the value of the partition coefficient was estimated to be 0.002.
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) was determined to be 0.14, corresponding to the log Pow -0.85, at 20 °C and pH ca 6.75.
Conclusion
log Pow: -0.85 at 20 °C and pH ca 6.75
Reference
Calculated partition coefficient (Pow) and logPow
| Ratio of solvents (n-Octanol: : water) | Partition coefficient (Pow) | Log Partition coefficient (Log Pow) | pH |
| 01:01 | 0.133 | -0.880 | 6.76 |
| 01:02 | 0.169 | -0.771 | 6.76 |
| 02:01 | 0,129 | -0.893 | 6.73 |
| Mean all | 0.144 | -0.848 | 6.75 |
Measured concentrations
| Ratio of solvents (n-Octanol: water ) | Measured concentration in n-octanol phase (µg/ml) | Measured concentration in aqueous phase (µg/ml) | pH |
| 01:01 | 116 | 917.2 | 6.76 |
| 110.9 | 931.7 | 6.76 | |
| 144.2 | 946.4 | 6.76 | |
Mean (C) |
123.7 | 931.8 | 6.76 |
| RSD% | 15 | 2 | - |
Meas. test item (Mo, Mw) |
0.928 mg | 6.988 mg | - |
Total quantity of test item (Mo+Mw) in the two-phase system: |
7.916 mg | ||
| Total nominal quantity of test item (Ms) | 7.538 mg | ||
| Recovery: | 105 % | ||
| 01:02 | 122.2 | 736.6 | 6.76 |
| 132.4 | 747 | 6.77 | |
| 121 | 733.6 | 6.77 | |
Mean (C) |
125.2 | 739.1 | 6.76 |
| RSD% | 5 | 1 | - |
| Meas. test item (Mo, Mw) | 0.626 mg | 7.391 mg | - |
| Total quantity of test item (Mo+Mw) in the two-phase system: | 8.017 mg | ||
| Total nominal quantity of test item (Ms) | 7.538 mg | ||
| Recovery: | 106 % | ||
| 02:01 | 147.4 | 1293.9 | 6.73 |
| 184.9 | 1269.3 | 6.73 | |
| 160.4 | 1266.9 | 6.73 | |
| Mean (C) | 164.2 | 1276.7 | 6.73 |
| RSD% | 12 | 1 | - |
| Meas. test item (Mo, Mw) | 1.642 mg | 6.384 mg | - |
| Total quantity of test item (Mo+Mw) in the two-phase system: | 8.026 mg | ||
| Total nominal quantity of test item (Ms) | 7.538 mg | ||
| Recovery: | 106 % | ||
Description of key information
log Pow: -0.85 at 20 °C and pH ca 6.75
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.85
- at the temperature of:
- 20 °C
Additional information
OECD 107 - shake-flask method
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