A MODEL-BASED QSPR ANALYSIS OF THE UNIFIED NONSPECIFIC SOLVENT POLARITY SCALE

A Model Based QSPR approach, MQSPR, has been employed to estimate the S' parameters of the Unified Solvent Polarity Scale, MQSPR selects des criptors, a priori to the correlation analysis, that have potential me aning in the context of the measured property, A successful two-parame ter correlation (R-2 = 0.9587) is developed from 48 diverse molecules using two orthogonal descriptors, the dipolar density (given by the to tal dipole moment of the molecule divided by the molecular volume) and the reciprocal of the HOMO-LUMO energy gap, The correlation equation allows confident estimations of S' from quantum mechanical calculation s, assists in the interpretation of non-specific solvation and enables one to analyse solvent conformational-dependent solvation influences.