Registration Dossier
Registration Dossier
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EC number: 446-560-3 | CAS number: -
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:
- 14 May - 24 May 2002
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- Test method A.8 from EG-guideline 92/69 for determination of partition coefficient by reversed phase HPLC.
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Remarks:
- A reversed phase HPLC was used.
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2
- Temp.:
- 40 °C
- pH:
- 7.2
- Remarks on result:
- other: The reference log Pow- values in the OECD- guideline presumably refer to 25 °C. The columntemperature was 40 °C. However, the influence of this temperature difference on the calculated log P value lies within the range of the error of the method.
- Conclusions:
- The partition coefficient of test substance was determined to be: log Pow = 2.0
- Executive summary:
The partition coefficient of test substance was determined to be: log Pow = 2.0
Reference
Further details on the result
| calibration substance | retention time [t] = min* | capacity factor k'* | logk'* | logPow |
| acetanilide | 1.943 | 0.953 | -0.021 | 1.0 |
| acetophenone | 3.284 | 2.301 | 0.362 | 1.7 |
| benzonitrile | 3.574 | 2.592 | 0.414 | 1.6 |
| nitrobenzene | 4.434 | 3.456 | 0.539 | 1.9 |
| 2,3-dichloraniline | 6.163 | 5.194 | 0.716 | 2.8 |
| brombenzene | 8.847 | 7.891 | 0.897 | 3.0 |
| DCF-pyrimidine | 4.086 | 3.106 | 0.492 | 2.0 |
* mean value from 3 single values
With thio urea the dead time is 0.995 min.
Effective correlation: log k' = a + b log Pow, k' = (tR-t0)/t0
Linear regression gives:
a = -0.31736
b = 0.40093
r = 0.96343
(a, b) = regression factor
r = correlation factor
t0 = dead time
For partition coefficient of test substance follows: log Pow = 2.0
Validity criteria for the measurement of the partition coefficient:
| Target condition according to guideline: | Actual condition according to the study: | Validity criteria met: |
| In order to correlate the measured HPLC data of a compound with its P value, a calibration graph of log P vs. chromatographic data using at least 6 reference points has to be established. | A calibration graph with seven reference points is available. | Yes |
| Whenever possible, at least one reference compound should have a Pow above that of the test substance, and another a Pow below that of the test substance. | LogPows of the test substance = 2.0 LogPows of reference compounds = 1.0 - 3.0 | Yes |
| HPLC method: the result of the preliminary estimation should be stated. | The result of the preliminary estimation is stated. | Yes |
Description of key information
The partition coefficient of test substance was determined to be: log Pow = 2.0
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2
- at the temperature of:
- 40 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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