QSPR study on GC relative retention time of organic pesticides on different chromatographic columns

✍ Scribed by Ruzhu Hu; Chunsheng Yin; Yang Wang; Chunhui Lu; Tiefei Ge

• Book ID: 102442452
• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 307 KB
• Volume: 31
• Category: Article
• ISSN: 1615-9306
• DOI: 10.1002/jssc.200800026

✦ Synopsis

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 χ__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 χ__ep__ can predict the gas chromatographic RRT of organic pesticides with diverse hetero‐atoms.