title: Molecular classification of pesticides including persistent organic pollutants, phenylurea and sulphonylurea herbicides.
abstract: Pesticide residues in wine were analyzed by liquid chromatography-tandem mass spectrometry. Retentions are modelled by structure-property relationships. Bioplastic evolution is an evolutionary perspective conjugating effect of acquired characters and evolutionary indeterminacy-morphological determination-natural selection principles; its application to design co-ordination index barely improves correlations. Fractal dimensions and partition coefficient differentiate pesticides. Classification algorithms are based on information entropy and its production. Pesticides allow a structural classification by nonplanarity, and number of O, S, N and Cl atoms and cycles; different behaviours depend on number of cycles. The novelty of the approach is that the structural parameters are related to retentions. Classification algorithms are based on information entropy. When applying procedures to moderate-sized sets, excessive results appear compatible with data suffering a combinatorial explosion. However, equipartition conjecture selects criterion resulting from classification between hierarchical trees. Information entropy permits classifying compounds agreeing with principal component analyses. Periodic classification shows that pesticides in the same group present similar properties; those also in equal period, maximum resemblance. The advantage of the classification is to predict the retentions for molecules not included in the categorization. Classification extends to phenyl/sulphonylureas and the application will be to predict their retentions.
authors.affiliation: Institut Universitari de Ciència Molecular, Universitat de València, Edifici d'Instituts de Paterna, P.O. Box 22085, E-46071 València, Spain. torrens@uv.es.
authors.forename: Francisco
authors.initials: F
authors.lastname: Torrens
authors.affiliation: Facultad de Veterinaria y Ciencias Experimentales, Universidad Católica de Valencia San Vicente Mártir, Guillem de Castro-94, E-46001 València, Spain. gloria.castellano@ucv.es.
authors.forename: Gloria
authors.initials: G
authors.lastname: Castellano
mesh_terms: D002853:Chromatography, Liquid; D015394:Molecular Structure; D010573:Pesticide Residues / Q000032:analysis*; D010575:Pesticides / Q000032:analysis*; D013453:Sulfonylurea Compounds / Q000032:analysis*; D053719:Tandem Mass Spectrometry; D014920:Wine / Q000032:analysis
chemical_list: D010573:Pesticide Residues; D010575:Pesticides; D013453:Sulfonylurea Compounds