QSPR modeling of the enthalpy of formation based on Partial Order Ranking

A new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR Theory using a single descriptor as variable and which is simple enough to perform calculations by hand. Comparisons are made with a model relying on the Least Squares Method subjected to the modeling of the Enthalpy of Formation from Elements exhibed by a set of 51 hydrocarbon molecules by means of a flexible type descriptor. The results achieved with the proposed method are quite satisfactory and its future aplicability seems to be very promising.

[1]  Andrey A. Toropov,et al.  QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs , 2000 .

[2]  C. Hansch.  Quantitative approach to biochemical structure-activity relationships , 1969 .

[3]  K. Humbel,et al.  Chemical Applications of Topology and Graph Theory, R.B. King (Ed.). Elsevier Science Publishers, Amsterdam (1983), (ISBN 0-444-42244-7). XII + 494 p. Price Dfl. 275.00 , 1985 .

[4]  Edmund R. Malinowski,et al.  Factor Analysis in Chemistry , 1980 .

[5]  Roberto Todeschini,et al.  Handbook of Molecular Descriptors , 2002 .

[6]  Agnar Höskuldsson,et al.  Dimension of linear models , 1996 .

[7]  L. Carlsen,et al.  QSAR's based on partial order ranking , 2002, SAR and QSAR in environmental research.

[8]  H. Hotelling.  Analysis of a complex of statistical variables into principal components. , 1933 .

[9]  P. Schleyer.  Encyclopedia of computational chemistry , 1998 .

[10]  Douglas M. Hawkins,et al.  Assessing Model Fit by Cross-Validation , 2003, J. Chem. Inf. Comput. Sci..

[11]  L. Hall,et al.  Molecular connectivity in chemistry and drug research , 1976 .

[12]  C. Hansch,et al.  p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure , 1964 .

[13]  L. Carlsen,et al.  Partial order ranking-based QSAr's: estimation of solubilities and octanol-water partitioning. , 2001, Chemosphere.

[14]  S. Pudenz,et al.  The Use of Hasse Diagrams as a Potential Approach for Inverse QSAR , 2001, SAR and QSAR in environmental research.

[15]  W. A. Sexton.  Chemical constitution and biological activity , 1949 .