title: Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants.
abstract: Herbicides, which are ubiquitously present in soil and food, have been proven to cause human health hazard effects, hence development of new herbicide-active compounds is recommended. In this paper, nine 2,4-bis(cycloalkyl)-6-chloro-s-triazines were considered as herbicide candidates and their pharmacokinetics and toxicity were reviewed on the basis of in silico descriptors. Both, pharmacokinetic and toxicity predictors were presented as functions of their lipophilicity, quantified with retention constants that were obtained by liquid chromatography. None of the candidates investigated has functional groups for genotoxicity hazards and endocrine disruptions; they have acceptable toxicity and favorable pharmacokinetic properties based on computer-aided analyses. Two candidates have been selected as lead compounds for further research.
authors.affiliation: Department of Pharmacy, ‡Department of Orthopaedic Surgery and Traumatology, and §Department of Pharmacology and Toxicology, Faculty of Medicine, University of Novi Sad , Hajduk Veljkova 3, 21000 Novi Sad, Serbia.
authors.forename: Nataša
authors.initials: N
authors.lastname: Milošević
authors.forename: Nataša
authors.initials: N
authors.lastname: Janjić
authors.forename: Nataša
authors.initials: N
authors.lastname: Milić
authors.forename: Maja
authors.initials: M
authors.lastname: Milanović
authors.forename: Jovan
authors.initials: J
authors.lastname: Popović
authors.forename: Dušan
authors.initials: D
authors.lastname: Antonović
mesh_terms: D002855:Chromatography, Thin Layer; D003198:Computer Simulation; D006540:Herbicides / Q000737:chemistry* / Q000493:pharmacokinetics / Q000633:toxicity; D006801:Humans; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D014227:Triazines / Q000737:chemistry* / Q000493:pharmacokinetics / Q000633:toxicity
chemical_list: D006540:Herbicides; D014227:Triazines