3D-QSTR study of the aquatic toxicity of phenol derivatives to Chlorella Vulgaris

Researc H Article, A. Belhassan, T. Lakhlifi, M. Bouachrine
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Abstract

This study aims to develop quantitative structure-toxicity models to predict the toxicity of phenol derivatives. For that purpose, thetoxicity data of a total of 43substituted phenols to Chlorella Vulgaris (C. Vulgaris), were used to build and validate the three dimensional quantitative structure–toxicity relationships (3D-QSTR) models. The 3D-QSTR models were constructed using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods. The created models displayed goodpredictivity, which can be used to predict the toxicity of other phenol derivatives on C. Vulgaris; the statistical results indicate that the predicted values are in good agreement with the experimental results for CoMFAand CoMSIAmodels; (r2 = 0.760; Q2 = 0.559;r2 test= 0.761)and (r2 = 0.778; Q2 = 0.680; r2 test= 0.534), respectively.
苯酚衍生物对小球藻水生毒性的3D-QSTR研究
本研究旨在建立定量结构毒性模型来预测苯酚衍生物的毒性。为此,利用43种取代酚类化合物对小球藻(Chlorella Vulgaris)的毒性数据,建立并验证了三维定量结构-毒性关系(3D-QSTR)模型。采用比较分子场分析(CoMFA)和比较分子相似指数分析(CoMSIA)方法构建3D-QSTR模型。所建立的模型具有较好的预测效果,可用于预测其他酚类衍生物对草的毒性;统计结果表明,comfa模型和comsi模型的预测值与实验结果吻合较好;(r2 = 0.760;Q2 = 0.559;r2检验= 0.761)和(r2 = 0.778;Q2 = 0.680;R2检验= 0.534)。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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