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Physical & Chemical properties

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)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: OC(=O)C(CCC=C(C)C)=C4C(CC2(C)C4CC(O)C1C3(C)CCC(O)C(C)C3CCC12C)OC(=O)(C)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification"

5. APPLICABILITY DOMAIN
The QPRF is available in "Attached justification"

6. ADEQUACY OF THE RESULT
The QPRF is available in "Attached justification"
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.
Type of method:
other: estimated by calculation.
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: OC(=O)C(CCC=C(C)C)=C4C(CC2(C)C4CC(O)C1C3(C)CCC(O)C(C)C3CCC12C)OC(=O)(C)
Key result
Partition coefficient:
6.75
Remarks on result:
other: QSAR prediced value

KOWWIN predicted that fusidic acid has a Partition coefficient of 6.75.

Conclusions:
The estimated partition coefficient expressed as Log Pow is 6.75 (EPI-Suite, KOWWIN v1.68 estimate).
Executive summary:

The estimated partition coefficient expressed as Log Pow is 6.75 (EPI-Suite, KOWWIN v1.68 estimate).

Description of key information

Key study: Internationally accepted calculation method, EPI-Suite EPA (USA). The estimated partition coefficient expressed as Log Pow is 6.75 (EPI-Suite, KOWWIN v1.68 estimate).

Key value for chemical safety assessment

Log Kow (Log Pow):
6.75

Additional information