Prediction of chromatographic properties of organophosphorus Insecticides by molecular connectivity

Abstract

SummaryA study is reported of the relationship between the RF values for a group of organophosphorus insecticides obtained by thin layer chromatography and a series of topological descriptors. By using multivariate regression, the corresponding connectivity functions were obtained, which had been selected on the basis of their respective statistical parameters: multiple correlation coefficient (r), standard error of estimate (s), F-Snedecor values and statistical significance (Student's t). Regression analysis of the connectivity functions can predict the elution behaviour of any structurally similar derivative of this group of compounds with different stationary and mobile phases. Stability studies of the prediction models selected were carried out and yielded good stability in all cases. These results demonstrate the ability of Molecular Topology to identify and predict different structural features that determine the RF values of organophosphorus insecticides obtained by TLC.

Pesticides

“…A computerassisted optimization of two mobile phase selections for separation of a mixture of eight pesticides in 2-D TLC was presented. By using multivariate regression analysis, the relationship between the R f values of OP insecticides and a series of topological descriptors was obtained (94). Theoretical investigations of hydrophobicity and the specific hydrophobic surface area of 12 pesticides by RP-TLC and RP-HPLC showed that the biological activity of the compounds could not be attributed to these parameters alone (93).…”

Search of Chemical Scaffolds for Novel Antituberculosis Agents

“…[3][4][5][6][7][8] Some of these models are entirely based on the search of common patterns of molecular similarity and have been used for the selection and design of new analgesics, 9 beta-blockers, 10 sedatives, 11 bronchodilators, 12 antihistaminics, 13 antivirals, 14 antibacterials, 15 cytostatics, 16 antimycobacterials, 17 and antifungals, 18,19 many of which can be considered as lead drugs. They have been also successful in the prediction of diverse properties, such as chromatographic, 20 physicochemical, 21,22 soil-sediment sorption coefficients, 23 or drug transfer into breast milk. 24 General reviews on topological indices and their applications can be found in references Selassie and others, 5 Randic!…”