title: Potential carcinogenicity predicted by computational toxicity evaluation of thiophosphate pesticides using QSTR/QSCarciAR model.
abstract: This study presents in silico prediction of toxic activities and carcinogenicity, represented by the potential carcinogenicity DSSTox/DBS, based on vector regression with a new Kernel activity, and correlating the predicted toxicity values through a QSAR model, namely: QSTR/QSCarciAR (quantitative structure toxicity relationship/quantitative structure carcinogenicity-activity relationship) described by 2D, 3D descriptors and biological descriptors. The results showed a connection between carcinogenicity (compared to the structure of a compound) and toxicity, as a basis for future studies on this subject, but each prediction is based on structurally similar compounds and the reactivation of the substructures of these compounds.
authors.affiliation: a Department of Biology-Chemistry , Faculty of Chemistry, Biology, Geography, West University of Timisoara , Timisoara , Romania and.
authors.forename: Alina-Maria
authors.initials: AM
authors.lastname: Petrescu
authors.affiliation: a Department of Biology-Chemistry , Faculty of Chemistry, Biology, Geography, West University of Timisoara , Timisoara , Romania and.|b Institute of Chemistry Timisoara of Romanian Academy , Timisoara , Romania.
authors.forename: Gheorghe
authors.initials: G
authors.lastname: Ilia
mesh_terms: D000818:Animals; D015197:Carcinogenicity Tests; D002273:Carcinogens / Q000737:chemistry / Q000633:toxicity*; D019295:Computational Biology / Q000379:methods*; D007928:Lethal Dose 50; D051379:Mice; D008954:Models, Biological; D015394:Molecular Structure; D008970:Molecular Weight; D010575:Pesticides / Q000737:chemistry / Q000633:toxicity*; D010710:Phosphates / Q000737:chemistry / Q000633:toxicity*; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D012044:Regression Analysis; D012984:Software
chemical_list: D002273:Carcinogens; D010575:Pesticides; D010710:Phosphates; C035638:thiophosphoric acid
keywords: Mutagenicity; QSCarciR/QSTR; thiophosphorus derivatives