Environmental health and toxicology

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

WANG Chao , LU Guanghua , TANG Zhuyun , GUO Xiaoling


Received March 03, 2007,Revised May 14, 2007, Accepted , Available online

Volume 20,2008,Pages 115-119

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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 e ective inhibition concentration EC50 values for single compounds and EC50mix values for coexistent compounds were obtained. The n-octanol/water partition coe cient (logPmix) and the frontier orbital energy gap ( Emix) 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/EC50) = 0.445logP – 0.801 E + 9.501 (r2 = 0.876) and log (1/EC50mix) = 0.338logPmix – 0.492 Emix + 6.928 (r2 = 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) = 0.222logP – 0.277 E + 5.250 (r2 = 0.879) can be used successfully to predict the toxicity of a mixture.

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