2-(2-pyridyl)ethanol

Water solubility

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

Test material information

Constituent 1

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

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.