Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 205-528-7 | CAS number: 142-22-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 6 JUL 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EpiSuite v4.1; OECD QSAR Toolbox v4.4
2. MODEL (incl. version number)
KOWWIN v1.69
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C=CCOC(=O)OCCOCCOC(=O)OCC=C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF
5. APPLICABILITY DOMAIN
please refer to attached QPRF - Guideline:
- other: REACH guidance on QSAR R.6, May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version:
EpiSuite v4.1; OECD QSAR Toolbox v4.4
- Model(s) used: KOWWIN v1.69
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- C=CCOC(=O)OCCOCCOC(=O)OCC=C
- Analytical method:
- other: not applicable (estimated by calculation)
- Type:
- log Pow
- Partition coefficient:
- 1.543
- Temp.:
- 20 °C
- pH:
- ca. 7
- Details on results:
- The Log Pow was calculated using the KOWWIN Programme (v1.69). This programme calculates Log Pow by determining Log Pow contributions from individual molecular fragments and then summing up these contributions. The following remark is referring to the fields “Temp." and "pH": due to the fact that this is a modelled study the temperature and the pH were estimated.
- Conclusions:
- The partition coefficient was estimated to be 1.5430 (log Pow) using KOWWIN 1.69.
- Executive summary:
The partition coefficient was estimated using the KOWWIN programme (v 1.69 - EpiSuite v4.11). This program calculates Log Pow by determining Log Pow contributions from individual molecular fragments and then summing up these contributions. The partition coefficient of the test substance was estimated to be 1.5430 (log Pow).
Reference
Description of key information
The partition coefficient was estimated using the KOWWIN programme (v 1.69 - EpiSuite v4.11). This program calculates Log Pow by determining Log Pow contributions from individual molecular fragments and then summing up these contributions. The partition coefficient of the test substance was estimated to be 1.5430 (log Pow).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.543
- 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.
