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Partition coefficient

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Reference
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

KOWWIN predicted that the substance has a logKow = 3.6651

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

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

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