Registration Dossier
Registration Dossier
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EC number: 432-520-2 | CAS number: 232938-43-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- 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:
- yes
- Remarks:
- pH not reported
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- yes
- Remarks:
- pH not reported
- 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:
- log Pow
- Partition coefficient:
- 2.6
- Temp.:
- 20 °C
- Remarks on result:
- other: no data on pH available
- Conclusions:
- The partition coefficient of the substance was determined to be logPow = 2.6 at 20°C.
Reference
Based on the chromatographic data, the test substance was considered to be stable during the test procedure.
Determination of the partition coefficient (n-octanol/water) of the test substance:
| Number of analysis | Mean retention time (min) | k' | logk' | logPow | |
| Formamide (= dead time) | 2 | 1.43 | / | / | / |
| Reference items | |||||
| Benzonitrile | 6 | 3.45 | 1.40 | 0.15 | 1.6 |
| Nitrobenzene | 6 | 4.14 | 1.88 | 0.28 | 1.9 |
| Anisole | 6 | 4.74 | 2.30 | 0.36 | 2.1 |
| Bromobenzene | 6 | 7.76 | 4.41 | 0.64 | 3.0 |
| Benzophenone | 6 | 8.16 | 4.69 | 0.67 | 3.2 |
| 1,4-Dichlorobenzene | 6 | 11.28 | 4.98 | 0.84 | 3.4 |
| Test item | 3 | 6.08 | 3.24 | 0.51 | 2.6 |
| Linear regression | slope | 0.350 | |||
| y-axis intercept | -0.396 | ||||
| coefficient regression | 0.992 | ||||
Description of key information
logPow = 2.6 at 20°C (HPLC method)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.6
- at the temperature of:
- 20 °C
Additional information
The experimentally determined logPow was supported by calculations using 3 different softwares:
- ACD/logP v12.00: logPow = 2.31 at 25°C (zwitterionic form)
- KOWWIN v1.67: logPow = 4.39 at 25°C
- SPARC v4.5: logPow = 4.39 at pH 5, 2.89 at pH 7 and 0.92 at pH 9, at 25°C
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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