title: A best​ comprehension about the toxicity of phenylsulfonyl carboxylates in Vibrio fischeri using quantitative structure activity/property relationship methods.
abstract: Aromatic sulfones comprise a class of chemicals used in agrochemical and pharmaceutical industries and as floatation and extractant agents in petrochemical and metallurgy industries. In this study, new QSA(P)R studies were carried out to predict the toxicity against Vibrio fischeri of a set of 52 aromatic sulfones. The same approach was used to evaluate the relationship between these endpoint and the water solubility, another important environmental endpoint. The study resulted in models of good statistical quality and mechanistic interpretation with a possible correlation between the two endpoints, but the toxic effect is also likely to depend on other physicochemical properties. The use of the PLS2, a method not commonly used in QSA(P)R studies, also produced models of greater reliability, and the relationship between the two endpoints was reinforced to some degree. These results are useful for better understanding the process by which these compounds exert their environmental toxicity, thus aiding in the development of industrially useful compounds with less potential environmental damage.
authors.affiliation: Western Paraná State University, UNIOESTE, Cascavel, PR, Brazil. Electronic address: eduardo.b.de.melo@gmail.com.
authors.forename: Eduardo Borges
authors.initials: EB
authors.lastname: de Melo
authors.affiliation: Instituto de Educação Superior de Brasília, IESB, Brasília, DF, Brazil.
authors.forename: João Paulo Athaíde
authors.initials: JP
authors.lastname: Martins
authors.affiliation: Western Paraná State University, UNIOESTE, Cascavel, PR, Brazil.
authors.forename: Eduardo Hösel
authors.initials: EH
authors.lastname: Miranda
authors.affiliation: Institute of Chemistry, University of Campinas, UNICAMP, Campinas, SP, Brazil.
authors.forename: Márcia Miguel Castro
authors.initials: MM
authors.lastname: Ferreira
mesh_terms: D048908:Aliivibrio fischeri / Q000187:drug effects*; D002264:Carboxylic Acids / Q000737:chemistry / Q000633:toxicity*; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D013450:Sulfones / Q000737:chemistry / Q000633:toxicity*
chemical_list: D002264:Carboxylic Acids; D013450:Sulfones
keywords: Aquatic toxicity; Environmental risk; Partial least squares; Quantitative structure-activity relationships; Water solubility