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EC number: 300-326-6 | CAS number: 93925-25-8
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:
- Between 03 November 2011 and 24 December 2011
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Valid and conclusive guideline study under GLP
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- Commission Regulation (EC) No 440/2008 of 30 May 2008
- Deviations:
- yes
- Remarks:
- The mobile phase deviated from that specified in guideline of a minimum 25 % water.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- yes
- Remarks:
- see EU A.8 entry
- GLP compliance:
- yes
- Remarks:
- Department of Health of Government of the U.K., inspection 19-21 July 2011
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- > 9.4
- Temp.:
- 30 °C
- pH:
- 6.9
- Remarks on result:
- other: The test item eluted out of the calibration range.
- Type:
- Pow
- Partition coefficient:
- > 2 510 000 000
- Temp.:
- 30 °C
- pH:
- 6.9
- Remarks on result:
- other: Calculated from Log Pow
- Details on results:
- - Dead time: t0 = 1.55 min (mean of 2 measurements with thiourea)
- Retention time of the test item: tr = 55.65
- Calibration factor of the test item: k = > 29.2, extrapolated (55.65-1.55)/1.55 = 34.9
- Intercept of the calibration curve: A = -1.2395
- Slope of the calibration curve: B = 0.2894
- Coefficient of determination of the calibration curve: R² = 0.9907 - Conclusions:
- Partition coefficient > 2,510,000,000, Log Pow > 9.4 at 30 °C (higher than the upper application range limit of standard guideline protocols)
- Executive summary:
The n-octanol/water partition coefficient of the test item was investigated in a GLP-compliant study by HPLC comparison according to the EU A.4 (2008) and OECD TG 117 (2004) protocol. The mobile phase deviated from that specified in the EU A.8 and OECD 117 guidelines of minimum 25 % water. This was because additional reference standards were used that had higher Log Pow and substantially higher retention times. It was considered this had an insignificant effect on the result as the calibration curve showed a satisfactory correlation of fit. The experiment is deemed valid, conclusive and thus suitable for assessment without restrictions.
Benzyl Alcohol, Phenanthrene, DDT, 1-Phenyl Nonane, 1-Phenyl Dodecane and 1-Phenyl Tridecane were used as standard references. The correlation of fit of the established calibration curve (R²) was 0.9907 demonstrating the reliability of the method in the calibration range from Log Kow (i.e. Log Pow) 1.1 to 9.4. The column temperature was 30 °C.
The test item eluted in one distinctive peak out of the calibration range.
It can be concluded that the Log Kow (i.e. Log Pow) is greater than the upper range limit. Accordingly the lipophilicity of the submission item can be described by Log Kow > 9.4 (Kow > 2,510,000,000) at 30 °C.
Reference
Table 3: retention times, capacity factors and Log Pow values determined for the sample
| Injection | Retention Time [min] | Capacity Factor (k) | Log k | Log Pow |
| 1 | 55.65 | > 29.2 | > 1.46 | > 9.4 |
| 2 | 55.65 | > 29.2 | > 1.46 | > 9.4 |
Description of key information
Higher than the upper application range limit of standard guideline protocols, Log Kow > 9.4 at 30 °C (EU Method A.8)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 9.4
- at the temperature of:
- 30 °C
Additional information
The n-octanol/water partition coefficient was investigated in a GLP-compliant study (Fox & White 2012, Harlan Report no. 41103263) by HPLC comparison according to the EU A.4 (2008) and OECD TG 117 (2004) protocol, with minor deviation to cover an extended calibration range. The study is considered valid, conclusive and suitable for assessment without restrictions.
The submission item components eluted in one distinctive peak out of the calibration range, which reached up to Log Kow (i.e. Log Pow) 9.4. Thus it can be concluded that the Log Kow is greater than the upper range limit. Accordingly the lipophilicity of the submission item can be described by Log Kow > 9.4 (Kow > 2,510,000,000) at 30 °C.
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