Abstract:

The structure-activity relationship between the common components in volatile oil from seeds and leaves of Perilla frutescens and their retention values in gas chromatography was investigated by quantitative structure-retention relationship (QSRR) method. Molecular shape index and molecular connection index of forty-five components in volatile oil were calculated to explore the status of molecular bonding valence and topological environment. The relationship between the retention index (RI) of these volatile oil components in gas chromatography and molecular shape index or molecular connection index was analyzed by multiple regression method. A model of quantitative relationship between molecular structure and retention characteristics of common components in volatile oil was established. Correlation coefficient from corresponding equations was 0.985, which exhibited a significant correlation. Moreover, average relative error between calculated data and experimental data was 3.40%. Therefore, QSRR method is suitable for the property investigation of foodstuffs.

Key words: Perilla frutescens, retention index, volatile oil, connection index, QSRR