QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors

Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In present study, we report quantum molecular descriptors using conductor like screening model (COs) area, linear polarizability, first and second order hyperpolarizability for modelling nitro substituent on benzene ring. All performed semi-empirical PM6 approaches. The QSAR was developed stepwise multiple regression. We found that stable derivatives used hyper-polarizability COs which satisfied statistical measures. shows best model. also discovered nitrobenzene derivative’s substitutional functional group has a significant effect descriptors, reflect