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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:
accepted calculation method
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: NCCOS(=O)(=O)O
Key result
Partition coefficient:
-3.96
Temp.:
25 °C
Remarks on result:
other: QSAR prediced value

EPI-Suite Log Pow KOWWIN (v1.68) predicted that the test item has a Partition coefficient = -3.96

Conclusions:
The estimated partition coefficient expressed as Log kow is -3.96 (EPI-Suite, KOWWIN v1.68 estimate).
Executive summary:

The estimated partition coefficient expressed as Log kow is -3.96 (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 Kow is -3.96 (EPI-Suite, KOWWIN v1.68 estimate).

Key value for chemical safety assessment

Log Kow (Log Pow):
-3.96
at the temperature of:
25 °C

Additional information