Registration Dossier

Physical & Chemical properties

Water solubility

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Administrative data

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Scientifically acceptable 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 ; WSKOWWIN™ Version 1.42 [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

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 WSKOW v1.42 (EPIWIN software by US-EPA) estimates as first step the octanol-water partition coefficient and based on this value, the water solubility of the chemical is estimated. If relevant, different correction factors are utilized in this procedure.
GLP compliance:
no
Remarks:
(not applicable)
Type of method:
other: QSAR calculation

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

Water solubility
Water solubility:
1 000 000 mg/L
Temp.:
25 °C
Remarks on result:
other: based on an experimental logPow value of 0.12 (Refer : HANSCH,C ET AL. (1995))
Details on results:
No further details on results are available

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): very soluble (> 10000 mg/L)
The study report describes a scientifically accepted calculation method for the water solubility prediction using the US-EPA software WSkOW v1.42. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The water solubility of the substance 2-Pyridineethanol was determined by the computer program WSKOW v1.42 (EPIWIN software) by US-EPA . As first step, the program calculates the octanol-water partition coefficient and predicts subsequently the water solubility of the chemical compound. If relevant, the software utilizes different correction factors in these predictions.

For the chemical a water solubility of 1e+006 mg/L was calculated based on an experimental logPow of 0.12 (Refer : HANSCH,C ET AL. (1995)) . Correction factors of 0.510 for Alcohol, aliphatic and 1.300 for Pyridine, alkyl were presented. Due to this estimation the substance is regarded to be very soluble in water.