A Best Comprehension About The Toxicity Of Phenylsulfonyl Carboxylates In Vibrio Fischeri Using Quantitative Structure Activity/property Relationship Methods

dc.creatorde Melo
dc.creatorEduardo Borges; Athaide Martins
dc.creatorJoao Paulo; Miranda
dc.creatorEduardo Hoesel; Castro Ferreira
dc.creatorMarcia Miguel
dc.date2016-Mar
dc.date2016-06-07T13:34:53Z
dc.date2016-06-07T13:34:53Z
dc.date.accessioned2018-03-29T01:50:28Z
dc.date.available2018-03-29T01:50:28Z
dc.identifier
dc.identifierA Best Comprehension About The Toxicity Of Phenylsulfonyl Carboxylates In Vibrio Fischeri Using Quantitative Structure Activity/property Relationship Methods. Elsevier Science Bv, v. 304, p. 233-241 Mar-2016.
dc.identifier0304-3894
dc.identifierWOS:000367699200026
dc.identifier10.1016/j.jhazmat.2015.10.047
dc.identifierhttp://www.sciencedirect.com/science/article/pii/S0304389415301746?np=y
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/244006
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1307704
dc.descriptionAromatic 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. (C) 2015 Elsevier B.V. All rights reserved.
dc.description304
dc.description
dc.description
dc.description233
dc.description241
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dc.description
dc.description
dc.languageen
dc.publisherELSEVIER SCIENCE BV
dc.publisher
dc.publisherAMSTERDAM
dc.relationJOURNAL OF HAZARDOUS MATERIALS
dc.rightsembargo
dc.sourceWOS
dc.subjectTopochemical Atom Indexes
dc.subjectAqueous Solubility
dc.subjectQsar Models
dc.subjectLqta-qsar
dc.subjectExternal Validation
dc.subjectRegression
dc.subjectPrediction
dc.subjectQspr
dc.subjectQstr
dc.subjectPls
dc.titleA Best Comprehension About The Toxicity Of Phenylsulfonyl Carboxylates In Vibrio Fischeri Using Quantitative Structure Activity/property Relationship Methods
dc.typeArtículos de revistas


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