QSPR study of molar diamagnetic susceptibility of diverse organic compounds using multiple linear regression analysis

The multiple linear regression (MLR) was used to build the linear quantitative structure-property relationship (QSPR) model for the prediction of the molar diamagnetic susceptibility (χ_m) for 140 diverse organic compounds using the three significant descriptors calculated from the molecular structures alone and selected by stepwise regression method. Stepwise regression was employed to develop a regression equation based on 100 training compounds, and predictive ability was tested on 40 compounds reserved for that purpose. The stability of the proposed model was validated using Leave-One-Out cross-validation and randomization test. Application of the developed model to a testing set of 40 organic compounds demonstrates that the new model is reliable with good predictive accuracy and simple formulation. By applying MLR method we can predict the test set (40 compounds) with Q2 ext of 0.9894 and average root mean square error (RMSE) of 2.2550. The model applicability domain was always verified by the leverage approach in order to propose reliable predicted data. The prediction results are in good agreement with the experimental values.