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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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model
Reference:
Composition 0
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.
Test material information:
Composition 1
Specific details on test material used for the study:
SMILES: OC(=O)C(N)CCCNC(N)=[N+](H)H.[Cl-]
Key result
Type:
log Pow
Partition coefficient:
-8.5
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that the test substance has a log Kow of -8.50.

Conclusions:
The calculated log Pow is -8.50 (EPI-Suite, EPA USA/KOWWIN v1.68).
Executive summary:

The calculated log Pow of the test substance is -8.50 (EPI-Suite, EPA USA / KOWWIN v1.68).

Description of key information

Key study. EPI-Suite, KOWWIN v1.68. The calculated value of the partition coefficient 1-octanol/water (log Kow) for the test substance is -8.50.

Key value for chemical safety assessment

Log Kow (Log Pow):
-8.5

Additional information