Quantum mechanical studies on quantitative modelling of physic chemical properties and nanotoxicity through electron correlation based molecular descriptors

Abstract

This PhD work aims to explore the hypothesis that the origin of physico-chemical properties and nanotoxicity of environmentally relevant molecules can be traced to the electron-correlation. The hypothesis has been investigated through the quantitative structure activity/property relationships (QSAR/QSPR) methodology presented in the Chapter 1. Out of various QSAR/QSPR methodologies available, simple linear and multi-linear regression methods are employed, however, deploying the state-of-the-art internal and external validation procedures. The physico-chemical properties which have been investigated include supercooled vapour pressure, aqueous solubility, partition-coefficients, namely the octanol-air and octanol-water partition coefficients, whereas the nanotoxicological aspects have been investigated through the adsorption of probe compounds by multiwalled carbon nanotubes (MWCNTs) besides evaluating the toxicity of the metal-oxides nanoparticles. newline