QSPR study on GC relative retention time of organic pesticides on different chromatographic columns |
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Authors: | Hu Ruzhu Yin Chunsheng Wang Yang Lu Chunhui Ge Tiefei |
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Institution: | Department of Material and Chemical Engineering, Guilin University of Technology, Guilin, P. R. China. |
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Abstract: | In the present study, Lu index and distance-based atom type topological index (DAI) previously developed in our team, were introduced and combined with molecular electronegativity chi ep to characterize quantitative structure-property relationship of GC relative retention time (RRT) for several types of structurally diverse organic pesticides on the four kinds of chromatographic columns. Using multiple linear regression technique, four several-variable models are obtained with the estimations correlation coefficient (R(2)) being between 0.9655 and 0.9285, and the correlation coefficient (R(2)cv) in the leave-one-out cross-validation procedure are between 0.9560 and 0.9143, respectively. The results in this study indicate that the three topological indices Lu index, DAI, and molecular electronegativity chi ep can predict the gas chromatographic RRT of organic pesticides with diverse hetero-atoms. |
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Keywords: | Chromatographic columns Distance‐based atom type topological index GC relative retention time Lu index Molecular electronegativity χep Organic pesticides QSPR |
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