Registration Dossier
Registration Dossier
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EC number: 220-006-9 | CAS number: 2601-33-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- Estimation performed by fragment constant methodology using specialist chemical estimation software, KOWWIN, version 1.67, Syracuse Research Corporation, William Meylan, 1993 — 2000.
- Principles of method if other than guideline:
- The estimation was performed by fragment constant methodology using specialist chemical estimation software, KOWWIN, version 1.67, Syracuse Research Corporation, William Meylan, 1993 — 2000. The software was validated with reference substances which had one, more, or similar functional groups present in the test material.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- estimation method (solubility ratio)
- Type:
- log Pow
- Partition coefficient:
- -1.65
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- Test Material
The computer-based estimate of the test material gave a log10 partition coefficient of -1.65. The test material was inputted into the software with an additional sodium atom to represent the correct charge and ionisation state of the test material. This is commonly used and recommended by the software. - Conclusions:
- The partition coefficient was estimated by fragment constant methodology using specialist chemical estimation software, KOWWIN, version 1.67, Syracuse Research Corporation, William Meylan 1993 - 2000. The result for the test material was log10 POW -1.65.
- Executive summary:
The partition coefficient was estimated by fragment constant methodology using specialist chemical estimation software, KOWWIN, version 1.67, Syracuse Research Corporation, William Meylan 1993 - 2000. The result for the test material was log10 POW -1.65.
Reference
Validation
The validation data is shown in the following table
Chemical name |
CAS No. |
Known log POW |
KOWWIN value |
Dodecanoic acid |
143-07-7 |
4.60 |
4.9978 |
Propyl laurate |
3681-78-5 |
6.11 |
6.2663 |
n-Heptane |
142-82-5 |
4.66 |
3.7791 |
N,N-DimethyEacetamide |
-0.77 |
-0.4850 |
|
Butanoic acid, sodiu.m salt |
156-54-7 |
-3.20 |
-2.7420 |
Octadecanoic acid |
|
8.23 |
79444 |
Description of key information
The partition coefficient was estimated by fragment constant methodology using specialist chemical estimation software, KOWWIN, version 1.67, Syracuse Research Corporation, William Meylan 1993 - 2000. The result for the test material was log10 POW -1.65.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.65
- at the temperature of:
- 20 °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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
