2-(2-pyridyl)ethanol

Melting point / freezing point

Administrative data

Endpoint:

melting point/freezing point

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. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; MPBPWIN™ Version 1.43

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 melting point of the test material was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (2012). MPBPWIN estimates melting point by two different methods. The first is an adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987) and the second is a simple Gold and Ogle method suggested by Lyman (1985).

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

Melting / freezing point

Melting / freezing pt.:

38.49 °C

Remarks on result:

other: (Mean Value)

Any other information on results incl. tables

------------------------ SUMMARY MPBPWIN v1.43 --------------------

Melting Point: 54.27 °C (Adapted Joback Method)

Melting Point: 22.70 °C (Gold and Ogle Method)

Mean Melt Pt : 38.49 °C (Joback; Gold,Ogle Methods)

Selected MP: 38.49 °C (Mean Value)

Applicant's summary and conclusion

Conclusions:

The study report describes a scientifically accepted calculation method for the melting point/freezing point using the US-EPA software MPBPWIN v1.43.No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.

Executive summary:

The melting point of the substance 2-Pyridineethanol was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (2012). MPBPWIN estimates melting point by two different methods.  The first is an adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987) and the second is a simple Gold and Ogle method suggested by Lyman (1985).

MPBPWIN then goes one step further. It reports a "suggested" melting point (MP) that is based upon the two individual estimates and several criteria. First, MPBPWIN looks at the difference between the two estimates. If the difference is small (< 30 K), the suggested MP is simply the average. When this criteria fails , MPBPWIN examines the structure type and the magnitude of the difference. It then decides which estimate is more likely to be accurate and "weights" the suggested MP accordingly.  

The Adapted Joback Method gives a result of 54.27°C, the Gold and Ogle Method results in a value of 22.70°C and the selected mean melting point is 38.49°C .