3D-QSAR Study of Biodegradability in Water for Aromatic Compounds

Assia Belhassan, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine

Abstract


Prediction of the biodegradability of organic pollutants is an ecologically advantageous for estimating the environmental fate of chemicals. This study was aimed at developing models for predicting the biodegradability of aromatic water pollutants. For that purpose, 34 single-benzene ring compounds, with different biodegradability values were studied. The models correlating biodegradability and molecular structure characteristics of studied pollutants were derived using three-dimensional quantitative structure-activity relationship (3D-QSAR). The 3D-QSAR models were constructed using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods. The statistical results indicate that the predicted values are in good agreement with the experimental results for CoMFA model (r2 = 0.940; Q2 = 0.502). To validate the predictive power of the CoMFA model, external validation, multiple correlation coefficient was calculated and has both, in addition to a performance prediction power, a favorable estimation of stability (r2test = 0.847).

Keywords


Aromatic Water Pollutants ; Biodegradability ; Three-dimensional Quantitative structure activity relationship ; Comparative Molecular Field Analysis ; Comparative Molecular Similarity Indices Analysis

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Online ISSN: 2605-6895

Authors attest that their work is original and unpublished, and is not under consideration for publication elsewhere. In addition, authors confirm that their paper has not been copied or plagiarized, in whole or in part, from other works.