Document Detail


QSPR prediction of chromatographic retention times of pesticides: Partition and fractal indices.
MedLine Citation:
PMID:  24762177     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
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.
Authors:
Francisco Torrens; Gloria Castellano
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of environmental science and health. Part. B, Pesticides, food contaminants, and agricultural wastes     Volume:  49     ISSN:  1532-4109     ISO Abbreviation:  J Environ Sci Health B     Publication Date:  2014 Jun 
Date Detail:
Created Date:  2014-04-25     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  7607167     Medline TA:  J Environ Sci Health B     Country:  England    
Other Details:
Languages:  eng     Pagination:  400-7     Citation Subset:  IM    
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