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Modeling Ecotoxicity as Applied to some Selected Aromatic Compounds: A Conceptual DFT Based Quantitative-Structure-Toxicity-Relationship (QSTR) Analysis
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Author(s): Santanab Giri (Indian Institute of Technology Kharagpur, India), Arindam Chakraborty (Indian Institute of Technology Kharagpur, India), Ashutosh Kumar Gupta (Udai Pratap Autonomous College, India), Debesh Ranjan Roy (Indian Institute of Technology Kharagpur, India), Ramadoss Vijayaraj (Central Leather Research Institute Chennai, India), Ramakrishnan Parthasarathi (Central Leather Research Institute Chennai, India), Venkatesan Subramanian (Central Leather Research Institute Chennai, India)and Pratim Chattaraj (Indian Institute of Technology Kharagpur, India)
Copyright: 2012
Pages: 24
Source title:
Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications
Source Author(s)/Editor(s): Eduardo A. Castro (Research Institute of Theoretical and Applied Physical-Chemistry (INIFTA), Argentina)and A. K. Haghi (University of Guilan, Iran)
DOI: 10.4018/978-1-60960-860-6.ch001
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Abstract
In the present chapter, density functional theory based reactivity indices are applied as chemical descriptors in QSAR analysis for ecotoxicological studies on a group of aromatic compounds. Two sets of aromatic compounds have been chosen to model ecotoxicity. First set comprises 97 electron-donor aromatic compounds and 77 electron-acceptor aromatic compounds studied on Tetrahymena pyriformis. The second set consists of 19 chlorophenol compounds studied for Daphnia magna, Brachydanio rerio and Bacillus. It is observed that a very simple descriptor like atom counting (number of non-hydrogenic atoms) along with other descriptors like electrophilicity index and (ground state) energies of the molecule, provide the best QSAR model for the toxicity of the first set of compounds. For the second set of compounds, it is found that the descriptors consisting of atom counting and group philicities together give the best QSAR models.
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