Quantitative Structure-Property Relationship of Volatile Components in Mentha hapioealyx Briq.

doi:10.7506/spkx1002-6630-201306042

Abstract

Abstract: In order to predict retention index (RI) and accurate mass (M) of volatile compounds in Mentha hapioealyx Briq. the advantage conformations of 65 volatile compounds in Mentha hapioealyx Briq. were obtained with AM1 method and Kier’s index and E-State were calculated on the basis of molecular topological theory. The quantitative structureproperty relationship (QSPR) model that can be used to predict accurately the retention index and accurate mass of volatile compounds in Mentha hapioealyx Briq. were obtained by multiple regression method. The correlation coefficients of regression equations were 0.986 and 0.998, respectively. The model of retention index was tested by jackknifed methods with the jackknifed regression correlation of 0.986 and the model of accurate mass was tested with relatively average error of 1.43%. These results showed that two models have preferable stability, correlation and good predictability.

Key words: topological index, retention index, Mentha hapioealyx Briq., volatile compounds, QSPR

CLC Number:

R284.1

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