Registration Dossier

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

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

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 .