title: Accurate prediction of the toxicity of benzoic acid compounds in mice via oral without using any computer codes.
abstract: Most of benzoic acid derivatives are toxic, which may cause serious public health and environmental problems. Two novel simple and reliable models are introduced for desk calculations of the toxicity of benzoic acid compounds in mice via oral LD(50) with more reliance on their answers as one could attach to the more complex outputs. They require only elemental composition and molecular fragments without using any computer codes. The first model is based on only the number of carbon and hydrogen atoms, which can be improved by several molecular fragments in the second model. For 57 benzoic compounds, where the computed results of quantitative structure-toxicity relationship (QSTR) were recently reported, the predicted results of two simple models of present method are more reliable than QSTR computations. The present simple method is also tested with further 324 benzoic acid compounds including complex molecular structures, which confirm good forecasting ability of the second model.
authors.affiliation: Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Isfahan, Islamic Republic of Iran. mhkeshavarz@mut-es.ac.ir
authors.forename: Mohammad Hossein
authors.initials: MH
authors.lastname: Keshavarz
authors.forename: Farhad
authors.initials: F
authors.lastname: Gharagheizi
authors.forename: Arash
authors.initials: A
authors.lastname: Shokrolahi
authors.forename: Sajjad
authors.initials: S
authors.lastname: Zakinejad
mesh_terms: D000284:Administration, Oral; D000818:Animals; D001565:Benzoates / Q000737:chemistry* / Q000633:toxicity*; D007928:Lethal Dose 50; D051379:Mice; D008962:Models, Theoretical; D015394:Molecular Structure
chemical_list: D001565:Benzoates