A comparison between two polarizability parameters in chemical–biological interactions

The polarizability of a molecule, an important physical property, is currently attracting our attention particularly in the area of QSAR (quantitative structure–activity relationships) for chemical–biological interactions. Our primary focus in the present study has been upon the computational aspects by using NVE (sum of the valence electrons) as a means for estimating polarizability, we have been surprised at its utility. In this report we demonstrate how NVE can be related to the calculated polarizability from a variety of efforts to better understand the subject. A comparison between the use of two polarizability parameters, that is, NVE and CMR (calculated molar refractivity) in the formulation of QSAR for chemical–biological interactions has been also discussed.

A comparative study on the two polarizability parameters, that is, NVE (sum of the valence electrons) and CMR (calculated molar refractivity) has been undertaken by QSAR analyses in chemical–biological interactions, where α is the polarizability of the molecules.equation(i)α=a(NVE)±constantα=a(NVE)±constantequation(ii)α=b(CMR)±constantα=b(CMR)±constantequation(iii)NVE=c(CMR)±constantNVE=c(CMR)±constant