Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: software application
Title:
US EPA . Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; KOWWIN™ Version 1.68 [2010]
Author:
U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
Year:
2013
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
Report Date:
2013

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs Chapter R.6 , May 2008
Principles of method if other than guideline:
The computer program KOWWIN v1.68 (EPIWIN software by US-EPA) uses the chemical structure of a compound to estimate of the contributions from individual molecular fragments and summing them up to predict the logarithmic octanol-water partition coefficient (logPow).
GLP compliance:
no
Remarks:
(not applicable)
Type of method:
other: QSAR calculation
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
- Name of test material (as cited in study report) : 2-Pyridineethanol
- SMILES : n(c(ccc1)CCO)c1

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.38
Remarks on result:
other: no temperature and pH are given
Details on results:
No further details on results are available

Applicant's summary and conclusion

Conclusions:
The study report describes a scientifically accepted calculation method for the partition coefficient using the US-EPA software KOWWIN v1.68 . No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The partition coefficient of the substance 2-Pyridineethanol was determined by the computer program KOWWIN v1.68 (EPIWIN software) by US-EPA . The program uses the chemical structure of a compound to predict the logarithmic octanol water partition coefficient (logPow). The structure is denoted in its SMILES notation. As first step the software determines the logPow contributions from individual molecular fragments. Afterwards these fragments are summed up to gain the logPow for the whole molecule.

In this case a logPow of 0.38 was determined as result.