Development and evaluation of a QSPR model for the prediction of diamagnetic susceptibility

A novel QSPR model is developed and evaluated for the prediction of diamagnetic susceptibility. The model was produced using the Multiple Linear Regression (MLR) technique on a database that consists of 406 organic compounds involving a diverse set of chemical structures. The accuracy of the QSPR model (R-2=0.88) is illustrated using various evaluation techniques, such as leave-one-out procedure (Q(2)=0.87) and validation through an external test set (R-pred(2) = 0.89). The study leads to the conclusion that three physical-topological descriptors affect significantly the diamagnetic susceptibility: Polar Surface Area (PSAr), Principal Moment of Inertia X (PMIX), and Diameter (Diam).