A Novel Approach to Modeling the Selectivity Coefficients of Metallic Cations Using Quantum Mechanical Calculations and Chemometrics

摘要

The QSPR study was performed on the selectivity coefficients of a membrane cation-selective electrode by MLR technique. The quantum-mechanical calculations were used to generate required descriptors via a novel approach. In this method the descriptors were calculated for the carrier instead of direct calculation for interferences, by considering the effects of each cation on the carrier structure. Finally, a simple and highly predictive model consisting of two descriptors was constructed. The values of R2 for the calibration and the test sets are 0.905, 0.953 and the SDEC and SDEP values are 0.289 and 0.214, respectively.