Molecular Clustering of Phenylurea Herbicides: Comparison with Sulphonylureas, Pesticides and Persistent Organic Pollutants

Abstract

ABSTRACT. Chromatographic retention times of phenylurea herbicides are modelled by structure-property relationships. Properties are hydration free energy and dipole. Bioplastic evolution is an evolutionary perspective conjugating the effect of acquired characters and relations that emerge among evolutionary indeterminacy, morphological determination and natural selection principles. Classification algorithms are proposed based on information entropy and production. Phenylureas are classified by Cl2, O2 and N2 presence; their different behaviour depends on the number of Cl atoms. When applying procedures to moderate-sized sets, excessive results appear compatible with data and suffer a combinatorial explosion; however, the equipartition conjecture allows a selection criterion resulting from classification between hierarchical trees. Information entropy permits classifying compounds and agrees with principal component analyses. Phenylureas periodic table shows that those in the same group present similar properties; phenylureas also in the same period, maximum resemblance. Classification extends to phenylureas, sulphonylureas, pesticides and persistent organic pollutants.

QSRP Prediction of Retention Times of Chlorogenic Acids in Coffee by Bioplastic Evolution

“…In earlier publications, SCAP was applied for partition coefficients of porphyrins, phthalocyanines, benzobisthiazoles, fullerenes, acetanilides, local anesthetics [27], lysozyme [28], barbiturates, hydrocarbons [29], polystyrene [30], Fe-S proteins [31], C-nanotubes [32] and D-glucopyranoses [33]. Bioplastic evolution was applied to phenylalcohols, 4-alkylanilines [34], valence-isoelectronic series of aromatics [35], phenylurea herbicides [36,37], pesticides [38,39], methylxanthines and cotinine [40,41]. Quantitative structure-activity/property relationships (QSARs/QSPRs) were applied to isoflavonoids [42] and sesquiterpene lactones [43].…”