Registration Dossier
Registration Dossier
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EC number: 203-140-2 | CAS number: 103-74-2
Partition coefficient
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:
- 2 013
- 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 substance name:
- 2-(2-pyridyl)ethanol
- EC Number:
- 203-140-2
- EC Name:
- 2-(2-pyridyl)ethanol
- Cas Number:
- 103-74-2
- Molecular formula:
- C7H9NO
- IUPAC Name:
- 2-(pyridin-2-yl)ethan-1-ol
- 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
Constituent 1
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.
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