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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

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
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.
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