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

Authors : Ahmad NAZİB ALİAS, Zubainun MOHAMED ZABİDİ

Pages : 953-968

Doi:10.18596/jotcsa.1083840

View : 28 | Download : 9

Publication Date : 2022-08-31

Article Type : Research Paper

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