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
- Study period:
- October 2010
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- GLP compliance:
- not specified
- Remarks:
- not applicable.
- Type of method:
- other: QSAR prediction
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: C1=CC=C(C=C1)/C=C/C(NCCC[N+](C)(C)C)=O.[Cl-]
- Analytical method:
- other:
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.49
- Remarks on result:
- other: QSAR predicted value.
- Conclusions:
- The log Kow of the test substance was predicted usgin the QSAR model KOWWIN. The estimated log Kow was -1.49.
- Executive summary:
The n-octanol water partition coefficient (log kow)of the test substance was estimated via QSAR approach (EPI Suite v4.11).
The model KOWWIN (v1.68) was applied to the SMILES structure and CAS number of the test substance, to generate the prediction. KOWWIN uses the Atom/Fragment Contribution (AFC) method to estimate the partition coefficient in n-octanol/water (log Kow).
The test substance is an organic substance which has a molecular weight of 282.82 g/mol. This value is within the accepted molecular weight range (18.02-719.92 g/mol) for reliable partition coefficient estimation. All fragments in the substance were identified and assigned a fragment coefficient. The log Kow was estimated to be -1.49 which is well below the value of 6 and considered to be reliable (according to ECHA Endpoint Specific Guidance r7c, Version 2.0 - November 2014).
KOWWIN predicted that the test substance has a log Kow = -1.49.
Reference
KOWWIN predicted that the test substance has a log Kow = -1.49.
Description of key information
The log Kow of the test substance was predicted usgin the QSAR model KOWWIN. The estimated log Kow was -1.49.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.49
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.
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