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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
Study period:
27th March 2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
SOFTWARE
/ MODEL (incl. version number)
EPISuite Kowwin v1.68 US EPA Software

SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1(CC2C(CC1C2)CNC(=O)(CC(#N)))CNC(=O)(CC(#N))

The ECOSAR Class Program estimates the log of the octanol/water partition coefficient using methodology developed by the U.S. EPA and currently used in the U.S. EPA/OPPT EPISuite model for evaluation of physical-chemical properties and environmental fate of chemicals (the KOWWIN program).  The model can be downloaded form the U.S. EPA’s website at: http://www.epa.gov/oppt/exposure/pubs/episuite.htm.
The underlying predictive methodology is described in Meylan, WM; Howard, P. (1995) Atom/Fragment Contribution Method for Estimating Octanol-Water Partition Coefficients. J Pharm Sci 84: 83-92.
Qualifier:
no guideline available
Principles of method if other than guideline:
Method follows European Chemicals Agency Practical Guide on How to Use and Report QSARs Version 3.1
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH datagaps
Key result
Type:
log Pow
Partition coefficient:
1.346
Remarks on result:
other: Predicted using QSAR modelling.
Conclusions:
The Log Kow was predicted as 1.346 as calculated using the EPISUITE Kowwin v1.68.

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
1.346
at the temperature of:
20 °C

Additional information