QSPR prediction of chromatographic retention times of pesticides: partition and fractal indices.
The high-performance liquid-chromatographic retentions of red-wine pesticide residues are modeled by structure-property relationships. The effect of different types of features is analyzed: geometric, lipophilic, etc. The properties are fractal dimensions, partition coefficient, etc., in linear and nonlinear correlation models. Biological plastic evolution is an evolutionary perspective conjugating the effect of acquired characters and relations that emerge among the principles of evolutionary indeterminacy, morphological determination and natural selection. It is applied to design the co-ordination index that is used to characterize pesticide retentions. The parameters used to calculate the co-ordination index are the molar formation enthalpy, molecular weight and surface area. The morphological and co-ordination indices barely improve the correlations. The fractal dimension averaged for non‑buried atoms, partition coefficient, etc. distinguishes the pesticide molecular structures. The structural and constituent classification is based on nonplanarity, and the number of cycles, and O, S, N and Cl atoms. Different behavior depends on the number of cycles.
a Institut Universitari de Ciència Molecular , Universitat de València, Edifici d'Instituts de Paterna , València , Spain.
Francisco
F
Torrens
Gloria
G
Castellano
D002853:Chromatography, Liquid; D017709:Fractals; D010575:Pesticides / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
D010575:Pesticides
1‐octanol–water partition coefficient; Biological plastic evolution; co‐ordination index; fractal dimension; morphological index; solvation parameter model