Registration Dossier
Registration Dossier
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EC number: 249-649-3 | CAS number: 29461-14-1
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:
- 2016-09-22 to 2016-09-23
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 4.81
- Temp.:
- 25 °C
- pH:
- 7.4
- Remarks on result:
- other: Test item peak 1
- Remarks:
- overall mean, 2 replicates, 4 runs
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5
- Temp.:
- 25 °C
- pH:
- 7.4
- Remarks on result:
- other: test item peak 2
- Remarks:
- overall mean, 2 replicates, 4 runs
- Conclusions:
- The partition coefficient (n-octanol/water) of the substance was determined using the HPLC method according to OECD 117. The test item showed a chromatographic profile consisting of several peaks, the two main peaks representing more than 93% of the test item. The evaluation of the log Pow value was based on these two main peaks and were found to be 4.81 (Peak 1) and 5.00 (Peak 2).
Reference
Results obtained with the test item:
The test item showed a chromatographic profile consisting of several peaks. The peaks with retention times of 6.1 and 6.6 minutes are representing more than 93 % of the test item. The
evaluation was based on these two main peaks.
| Test item peak | Replicate | Run | Retention time (min) | k' | log k' | log Pow | Mean | Overall mean |
| 1 | 1 | 1 | 6.06 | 3.783 | 0.578 | 4.818 | 4.81 | 4.81 ± 0.01 |
| 2 | 6.073 | 3.745 | 0.573 | 4.802 | ||||
| 2 | 1 | 6.067 | 3.788 | 0.578 | 4.820 | 4.82 | ||
| 2 | 6.06 | 3.783 | 0.578 | 4.818 | ||||
| 2 | 1 | 1 | 6.627 | 4.230 | 0.626 | 4.996 | 4.99 | 5.00 ± 0.01 |
| 2 | 6.64 | 4.188 | 0.622 | 4.979 | ||||
| 2 | 1 | 6.633 | 4.235 | 0.627 | 4.997 | 5.00 | ||
| 2 | 6.627 | 4.230 | 0.626 | 4.996 | ||||
| Thiourea (dead time) | 1 | 1 | 1.267 | |||||
| 2 | 1.28 | |||||||
| 2 | 1 | 1.267 | ||||||
| 2 | 1.267 |
The R² fit of the calibration curve used was 0.993. The deviations of calculated log Pow-values from actual log Pow-values were 3 % at maximum. This reflects the linear correlation between the logarithms of the capacity factors of
the HPLC system and the log Pow-values of the reference items in the applied range of 3.0 to 6.5.
Description of key information
The partition coefficient (n-octanol/water) of the substance was determined using the HPLC method according to OECD 117. The test item showed a chromatographic profile consisting of several peaks, the two main peaks representing more than 93% of the test item. The evaluation of the log Pow value was based on these two main peaks and were found to be 4.81 (Peak 1) and 5.00 (Peak 2).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5
- at the temperature of:
- 25 °C
Additional information
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