title: Quantitative structure-activity relationships for the toxicity of organophosphorus and carbamate pesticides to the Rainbow trout Onchorhyncus mykiss.
abstract: This study has investigated the development of quantitative structure-activity relationships (QSARs) for the toxicity to rainbow trout Onchorhyncus mykiss Walbaum of 75 organophosphorus and carbamate pesticides. The toxicity data were obtained from an openly available toxicological database and were selected to be representative of a single endpoint. A large number of physicochemical and structural descriptors were calculated for the pesticides. QSAR models were developed using multiple linear regression and partial least-squares analyses. Following the removal of a small number of outliers, predictive QSARs were developed on small numbers of mechanistically relevant descriptors. Applying mechanistic knowledge to the development of QSAR further improved predictivity.
authors.affiliation: Departamento de Química Analítica, Universitat de València, C/Vicente Andrés Estellés s/n, E-46100 Burjassot (Valencia), Spain.
authors.forename: José M
authors.initials: JM
authors.lastname: Bermúdez-Saldaña
authors.forename: Mark T D
authors.initials: MT
authors.lastname: Cronin
mesh_terms: D000818:Animals; D002219:Carbamates / Q000737:chemistry / Q000145:classification / Q000633:toxicity*; D002800:Cholinesterase Inhibitors / Q000737:chemistry / Q000633:toxicity; D016014:Linear Models; D015999:Multivariate Analysis; D017686:Oncorhynchus mykiss; D009943:Organophosphorus Compounds / Q000737:chemistry / Q000145:classification / Q000633:toxicity*; D010575:Pesticides / Q000737:chemistry / Q000145:classification / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment
chemical_list: D002219:Carbamates; D002800:Cholinesterase Inhibitors; D009943:Organophosphorus Compounds; D010575:Pesticides