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http://hdl.handle.net/20.500.12358/26366
TitleA Computational Study of Toxicity of Nitrobenzenes Using QSPR and DFT-Based Molecular Surface Electrostatic Potential
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Abstract

In the present study, the density functional B3LYP/6-311G** level of theory was used to compute and map the molecular surface electrostatic potentials of a group of substituted nitrobenzenes to identify common features related to their subsequent toxicities. Several statistical properties including potentials’ extrema (Vmin, Vmax), molecular volume, surface area, polar surface area, along with different energies were computed. A little linear correlation was revealed between Vmin and surface area, and systems’ toxicities. Another computations employed quantitative structure–property relationships model in CODESSA package to correlate toxicities with calculated descriptors. Statistically, the most significant correlation is a five-parameter equation with correlation coefficient, R2 values of 0.962, and the cross-validated correlation coefficient, R2 CV= 0.950. The obtained models allowed us to reveal toxic activity of nitrobenzenes.

Authors
Abu-Awwad, Fakhr M.
TypeJournal Article
Date2010
Subjects
qsar
codessa
toxicity
nitrobenzene
surface potential
b3lyp
Published inJ. Islamic University
SeriesVolume: 18
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The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

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The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

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