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EC number: 244-435-6 | CAS number: 21544-03-6
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:
- Experimental starting date: 21 May 2014 and Experimental Completion date: 24 September 2014
- 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)
- Version / remarks:
- 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- 30 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 28.7
- Remarks on result:
- other: Temperature and ph are not available.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.46
- Remarks on result:
- other: Temperature and ph are not available.
- Details on results:
- Discussion:
The results from the calculated estimate indicated that the HPLC method was the most suitable for determination of partition coefficient for this test item.
The chromatography of the test item showed a main component and one significant minor component with well defined and reproducible retention times. The HPLC method was therefore considered to be suitable for the purpose of the study. Based on the chromatographic data, the test item was considered to be stable during the test procedure.
The peak at a retention time of 6.4 minutes (9.82% by area normalization) was considered to be an impuity and therefore not reported with the definitive partition coefficient of the test item.
An impurity peak observed in chromatography with a retention time of approximately 12 minutes was determined to be less than 5% of the total peak and therefore not reported.
CONCLUSION:
The partition coefficient of the test item has been determined to be 28.7, Log10Pow 1.46 (main component, 87.9% peak area). - Conclusions:
- The partition coefficient of the test item has been determined to be 28.7, Log10Pow 1.46 (main component, 87.9% peak area).
- Executive summary:
Partition coefficient (n-octanol/water): The partition coefficient of the test item has been determined to be 28.7, Log10Pow 1.46 (main component, 87.9% peak area), using the HPLC mehod, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) N°440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Reference
RESULTS:
Preliminary Estimate:
The Log10 Pow was calculated to be: 0.97
CALIBRATION:
The retention times of the dead time and the retention times, capacity factor (k') and Log10 Pow values for the reference standard are shown in the following tables:
| Dead time | Retention time mins - Injection 1 | Retention time mins - Injection 1 | Mean Retention Time (mins) |
| Thiourea | 1.618 | 1.618 | 1.618 |
| Retention time (mins) | ||||||
| Standard | Injection 1 | Injection 2 | Mean | Capacity Factor k' | Log10 k' | Log10 Pow |
| 2 -Butanone | 2.400 | 2.405 | 2.403 | 0.485 | -0.314 | 0.3 |
| Aniline | 2.911 | 2.911 | 2.911 | 0.799 | -9.76 x10E-2 | 0.9 |
| Benzyl alcohol | 3.562 | 3.567 | 3.564 | 1.20 | 8.02x10E-2 | 1.1 |
| Benzonitrile | 4.640 | 4.645 | 4.643 | 1.87 | 0.272 | 1.6 |
| Benzene | 12.328 | 12.347 | 12.337 | 6.63 | 0.821 | 2.1 |
| Toluene | 26.176 | 26.215 | 26.195 | 15.2 | 1.18 | 2.7 |
Partition coefficient of sample:
The retention times, capacity factor, Log10 Pow and area percentage determined for the test item sample are shown in the following table:
| Peak Number | Injection | Retention time (mins) | Capacity Factor (k') | Log10 k' | Log10 Pow | Peak Area Percentage (normalization) |
| 1 | 1 | 5.068 | 2.13 | 0.319 | 1.46 | 87.9 |
| 1 | 2 | 5.063 | 2.13 | 0.328 | 1.46 | 88.0 |
| 2 | 1 | 6.424 | 2.97 | 0.473 | 1.68 | 9.82 |
| 2 | 2 | 6.419 | 2.97 | 0.472 | 1.68 | 9.82 |
The mean Log10 pow, partition coefficient and mean area percentage determined for the sample aare shown in the following table:
| Peak number | Mean Log10 Pow | Partition coefficient | Mean Peak area Percentage (normalization) |
| 1 | 1.46 | 28.7 | 87.9 |
| 2 | 1.68 | 47.8 | 9.82 |
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.46
Additional information
Partition coefficient (n-octanol/water): The partition coefficient of the test item has been determined to be 28.7, Log10Pow 1.46 (main component, 87.9% peak area), using the HPLC mehod, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) N°440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
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