Quantitative structure-activity relationships for joint toxicity of substituted phenols and anilines to Scenedesmus obliquus.
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 EC50(mix) values for coexistent compounds were obtained. The n-octanol/water partition coefficient (logP(mix)) and the frontier orbital energy gap (deltaE(mix)) 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) = 0.44510gP - 0.801deltaE + 9.501 (r2 = 0.876) and log (1/EC50(mix)) = 0.338logP(mix) - 0.492deltaE(mix) + 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/EC50(mix)) = 0.222logP - 0.277deltaE + 5.250 (r2 = 0.879) can be used successfully to predict the toxicity of a mixture.
Wang
Chao
C
State Key Laboratory for Hydrology-Water Resources and Hydraulic Engineering, College of Environmental Science and Engineering, Hohai University, Nanjing 210098, China. cwang@hhu.edu.cn
Lu
Guanghua
G
Tang
Zhuyun
Z
Guo
Xiaoling
X
D000814:Aniline Compounds / Q000633:toxicity*; D010636:Phenols / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D044444:Scenedesmus / Q000187:drug effects* / Q000254:growth & development; D014874:Water Pollutants, Chemical / Q000633:toxicity*
D000814:Aniline Compounds; D010636:Phenols; D014874:Water Pollutants, Chemical; C023650:aniline