QSPR Study on the Estimation Melting Point of Barbiturates by Using Topological Indices and MLR Method

In this study the relationship between the Randic (1X), Balaban (J), Szeged (Sz), Harary (H),Wiener (W),HyperWiener (WW) and Wiener Polarity (WP)to the Melting Point(M.P) of 17 barbiturateCompounds is represented. The Melting Point (M.P) of 17 barbiturate Compounds were calculated withChem Draw software. The multiple linear regressions (MLR) and Back ward methods were employed togive the QSPR models. After MLR analysis, we studied the validation of linearity between the moleculardescriptors in the best models for used properties. The predictive powers of the models were discussed byusing the method of cross-validation. The results have shown that descriptor (WP), could be efficiently usedfor estimating, modeling and predicting the Melting Point (M.P) for of respect compounds.

کلیدواژه ها:

Topological indices ، Barbiturates ، M LR method ، QSPR