Registration Dossier
Registration Dossier
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EC number: - | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
EPI-Suite EPA (USA)
2. MODEL (incl. version number)
EPI-SUITE v4.11 & KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Clc1ccc(c(Cl)c1C)C(=O)C(=C\NC2CC2)/C(=O)OCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF in "Attached justification"
5. APPLICABILITY DOMAIN
See QPRF in "Attached justification"
6. ADEQUACY OF THE RESULT
See QPRF in "Attached justification" - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI SUITE EPA (USA) v4.11 & KOWWIN v1.67
- Model(s) used: Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - GLP compliance:
- no
- Type of method:
- other: Calculation
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.665
- Remarks on result:
- other: calculated value
- Conclusions:
- The calculated logKow of the test item is 3.6651
- Executive summary:
The partition coefficient of the test item was calculated using EPI-SUITE (EPA, USA) v4.11 and KOWWIN v1.67. The calculated logKow of the test item is 3.6651
Reference
KOWWIN predicted that the substance has a logKow = 3.6651
Description of key information
Key Study, QSAR according to REACH Guidance on QSARs R.6, non GLP. The calculated logKow of the test item is 3.6651
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.665
Additional information
The partition coefficient of the test item was calculated using EPI-SUITE (EPA, USA) v4.11 and KOWWIN v1.67. The calculated logKow of the test item is 3.6651
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.
