title: Quantitative structure-activity/ecotoxicity relationships (QSAR/QEcoSAR) of a series of phosphonates.
abstract: In this paper the structure-toxicity relationship studies were performed for a series of 60 phosphonates. The toxicity of the compounds was determined by two ways: by quantifying the measured toxicity values, Mlog(1/MRIC50) collected by literature, for rodents species; second by using EcoSAR software version 1.11, for calculating the toxicity for fish species, considered as dependent variables and they were related to structural features obtained by molecular and quantum mechanics calculations. The QSAR/QEcoSAR was validated by multiple linear regression (MLR), although the purpose of this work was not to validate the model proposed, but rather to test the influence of structural parameters of the proposed model QSAR/QEcoSAR. The obtained models showed that the toxicity of phosphonates was influenced by steric and molecular geometry which cause inhibition of cholinesterase activity.
authors.affiliation: West University of Timisoara, 16 Pestalozzi Street, 300115 Timisoara, Romania.
authors.forename: Alina-Maria
authors.initials: AM
authors.lastname: Petrescu
authors.affiliation: West University of Timisoara, 16 Pestalozzi Street, 300115 Timisoara, Romania.
authors.forename: Mihai V
authors.initials: MV
authors.lastname: Putz
authors.affiliation: West University of Timisoara, 16 Pestalozzi Street, 300115 Timisoara, Romania; Institute of Chemistry Timisoara of Romanian Academy, 24 Mihai Viteazu Bvd., 300223, Timisoara, Romania. Electronic address: ilia@acad-icht.tm.edu.ro.
authors.forename: Gheorghe
authors.initials: G
authors.lastname: Ilia
mesh_terms: D000818:Animals; D002802:Cholinesterases / Q000378:metabolism*; D019295:Computational Biology / Q000379:methods*; D005399:Fishes / Q000378:metabolism; D015971:Gene Expression Regulation, Enzymologic / Q000187:drug effects; D016014:Linear Models; D008958:Models, Molecular; D063065:Organophosphonates / Q000737:chemistry* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D012377:Rodentia / Q000378:metabolism
chemical_list: D063065:Organophosphonates; D002802:Cholinesterases
keywords: HyperChem; Phosphonates; QSAR/QEcoSAR; STATISTICA-MLR