title: Joint toxicity evaluation and QSAR modeling of aromatic amines and phenols to bacteria.
abstract: Acute toxicity of aromatic amines and phenols and their mixtures to bacteria in natural waters was determined and the median inhibition concentration IC(50) values for single compounds and IC(50mix) values for binary and multiple mixtures were obtained. Based on the quantitative structure-activity relationship model for single chemical toxicity, a two-descriptor model accounting for n-octanol/water partition coefficient (log P(mix)) and the energy of the lowest unoccupied molecular orbital (E(LUMOmix)) was developed for the toxicity of a mixture: log(1/IC(50mix) = 0.326 log P(mix) - 0.660E(LUMOmix) + 3.323 (n = 32, R(2) = 0.834). This model can be used successfully to predict the toxicity of a mixture, whether binary mixtures or multiple mixtures of three or four chemicals are used as predictors.
authors.affiliation: Key Laboratory of Integrated Regulation and Resources Development of Shallow Lakes of Ministry of Education of Hohai University, College of Environmental Science and Engineering, Hohai University, Nanjing, People's Republic of China. ghlucc@sina.com
authors.forename: G H
authors.initials: GH
authors.lastname: Lu
authors.forename: C
authors.initials: C
authors.lastname: Wang
authors.forename: P F
authors.initials: PF
authors.lastname: Wang
authors.forename: Z Y
authors.initials: ZY
authors.lastname: Chen
mesh_terms: D000814:Aniline Compounds / Q000633:toxicity*; D001419:Bacteria / Q000187:drug effects* / Q000302:isolation & purification; D004784:Environmental Monitoring; D008956:Models, Chemical; D010636:Phenols / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D045483:Rivers / Q000737:chemistry / Q000382:microbiology; D018675:Toxicity Tests; D014874:Water Pollutants, Chemical / Q000633:toxicity*
chemical_list: D000814:Aniline Compounds; D010636:Phenols; D014874:Water Pollutants, Chemical