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Quantitative structure-activity relationships for joint toxicity of substituted phenols and anilines to Scenedesmus obliquus

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Journal of Environmental Sciences 2008年第1期20卷 115-119页

作者： WANG Chao LU Guanghua TANG Zhuyun GUO Xiaoling State Key Laboratory for Hydrology-Water Resources and Hydraulic Engineering College of Environmental Science and Engineering Hohai University Nanjing 210098 China

There are often many chemicals coexisting in aquatic ecosystems, and few information on the joint toxicity of a mixture of organic pollutants is available at present. The 48-h toxicity of substituted phenols and anilines and their binary mixtures to Scenedesmus obliquus was determined by the algae inhibition test. The median effective inhibition concentration EC50 values for single compounds and EC50mix values for coexistent compounds were obtained. The n-octanol/water partition coefficient （logPmlx） and the frontier orbital energy gap （AEmlx） for mixtures were calculated. The following two-descriptor quantitative structure-activity relationships （QSARs） models were developed to predict single toxicity and joint toxicity respectively： log（1/ECs0） = 0.445logP - 0.801AE ＋ 9.501 （r2 = 0.876） and log （1/EC50mix） = 0.338logPmix- 0.492AEmix ＋ 6.928 （r^2 = 0.831）. The two equations were found to fit well. In addition, the model derived from the structural parameters of single components in binary mixtures log（1/EC50mix） = 0.2221ogP - 0.277AE ＋ 5.250 （r^2 = 0.879） can be used successfully to predict the toxicity of a mixture.

关键词： joint toxicity QSARs frontier orbital energy gap 2,4-dichlorophenol

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Prediction of Toxicity of Phenols and Anilines to Algae by Quantitative Structure-activity Relationship

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Biomedical and Environmental Sciences 2008年第3期21卷 193-196页

作者： GUANG-HUA LU CHAO WANG XIAO-LING GUO State Key Laboratory for Hydrology-water Resources and Hydraulic Engineering College of Environmental Science and Engineering Hohai University Nanjing 210098 Jiangsu China

Objective To measure the toxicity of phenol, aniline, and their derivatives to algae and to assess, model, and predict the toxicity using quantitative structure-activity relationship （QSAR） method. Methods Oxygen production was used as the response endpoint for assessing the toxic effects of chemicals on algal photosynthesis. The energy of the lowest unoccupied molecular orbital （ELUMO） and the energy of the highest occupied molecular orbital （EHOMO） were obtained from the ChemOffice 2004 program using the quantum chemical method MOPAC, and the frontier orbital energy gap （△E） was obtained. Results The compounds exhibited a reasonably wide range of algal toxicity. The most toxic compound was α-naphthol, whereas the least toxic one was aniline. A two-descriptor model was derived from the algal toxicity and structural parameters： logl/EC50=0.2681ogKow-1.006△E＋11.769 （n=20, r^2=0.946）. This model was stable and satisfactory for predicting toxicity. Conclusion Phenol, aniline, and their derivatives are polar narcotics. Their toxicity is greater than estimated by hydrophobicity only, and addition of the frontier orbital energy gap AE can significantly improve the prediction of logKow-dependent models.

关键词： Toxicity QSARs frontier orbital energy gap Prediction

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