Development & comparison of single and multi-parameter QSPR models
By S. T. Shukla and V. V. Sawant
A fundamental concept of chemistry is that the structural characteristics of a molecule are responsible for its properties. This concept is utilized to develop QSPR (Quantitative Structure Property Relationship) models. With respect to environmental considerations, the application of QSPR models may reduce the use of undesirable materials and help in reduction of pollution. These models help in the prediction of properties even before they are synthesized. The correlation between three topological indices viz, Wiener index (W), Randic index (χ) and Harary number( H) and boiling point ( bp) has been studied for 40 alkanes up to 8 carbon atoms. Three single parameter QSPR models have been developed using these indices separately. These models have been used to predict the boiling points of nonanes. A fourth QSPR model has been developed using the three indices together to study their combined effect. The values predicted by this multi-parameter model have been compared with the values obtained by single parameter QSPR models.
Key words: QSPR, Wiener number, Randic index, Harary number.