title: A quantitative structure-activity relationship approach for assessing toxicity of mixture of organic compounds.
abstract: Four types of reactivity indices were employed to construct quantitative structure-activity relationships for the assessment of toxicity of organic chemical mixtures. Results of analysis indicated that the maximum positive charge of the hydrogen atom and the inverse of the apolar surface area are the most important descriptors for the toxicity of mixture of benzene and its derivatives to Vibrio fischeri. The toxicity of mixture of aromatic compounds to green alga Scenedesmus obliquus is mainly affected by the electron flow and electrostatic interactions. The electron-acceptance chemical potential and the maximum positive charge of the hydrogen atom are found to be the most important descriptors for the joint toxicity of aromatic compounds.
authors.affiliation: a Environmental Molecular and Electromagnetic Physics (EMEP) Laboratory, Department of Soil and Environmental Sciences , National Chung Hsing University , Taichung , Taiwan.
authors.forename: C M
authors.initials: CM
authors.lastname: Chang
authors.affiliation: a Environmental Molecular and Electromagnetic Physics (EMEP) Laboratory, Department of Soil and Environmental Sciences , National Chung Hsing University , Taichung , Taiwan.
authors.forename: Y H
authors.initials: YH
authors.lastname: Ou
authors.affiliation: b Bureau of Animal and Plant Health Inspection and Quarantine (BAPHIQ) , Council of Agriculture, Executive Yuan , Taipei , Taiwan.
authors.forename: T-C
authors.initials: TC
authors.lastname: Liu
authors.affiliation: c Division of Applied Toxicology , Taiwan Agricultural Chemicals and Toxic Substances Research Institute, Council of Agriculture, Executive Yuan , Taichung , Taiwan.
authors.forename: S-Y
authors.initials: SY
authors.lastname: Lu
authors.affiliation: d Environmental Chemistry Laboratory, Department of Agricultural Chemistry , National Taiwan University , Taipei , Taiwan.
authors.forename: M-K
authors.initials: MK
authors.lastname: Wang
mesh_terms: D048908:Aliivibrio fischeri / Q000187:drug effects; D000460:Chlorophyta / Q000187:drug effects; D009930:Organic Chemicals / Q000737:chemistry / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D044444:Scenedesmus / Q000187:drug effects* / Q000254:growth & development; D014874:Water Pollutants, Chemical / Q000737:chemistry / Q000633:toxicity*
chemical_list: D009930:Organic Chemicals; D014874:Water Pollutants, Chemical
keywords: Quantitative structure–activity relationship; Scenedesmus obliquus; Vibrio fischeri; four-element theory; quantum-chemical descriptor; toxicity of mixture of organic compounds