Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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: 216-263-1 | CAS number: 1538-75-6
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:
- 2015
- 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:
- Accepted calculation method
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance QSARs R6, May/July 2008
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (logKow). The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.15
- Remarks on result:
- other: The calculated value refers to the unaffected molecule. Any decomposition (e.g. hydrolysis) of the s ubstance is not taken into account by the program.
- Conclusions:
- The QSAR determination of the logarithmic octanol-water partition coefficient using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 4.65 for unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program. The predicted value can be considered reliable yielding a useful result for further assessment.
- Executive summary:
The logarithmic octanol-water partition coefficient (log Kow) was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 2.15. The result relate to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program. The predicted value can be considered reliable yielding a useful result for further assessment.
Reference
Validity of model:
1. Defined Endpoint: Octanol-water partition coefficient
2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: aliphatic carbon, ester, aliphatic attach and 3 more carbon attach are applied. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.
3. Applicability domain: With a molecular weight of 186.25 g/mol g/mole the substance is within the range of the training set (18.02 -719.92) as well as in the range of the validation set (27.03 - 991.15).
4. Statistical characteristics: Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.
5. Mechanistic interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.
6. Adequacy of prediction: The result for log Kow = 2.15 falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
Description of key information
The model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 2.15.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.15
Additional information
The result relates to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program. The predicted value can be considered reliable yielding a useful result for further assessment.
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.
