The quantitative structure-retention relationship of the GC-MS profile of yarrow essential oil

Abstract

In the essential oil of yarrow (Achillea millefolium L. sensu lato) collected from natural population on Mt. Rtanj (Serbia) and distilled by Clevenger apparatus 104 compounds were detected, and the most abundant were camphor (9.8%), caryophyllene oxide (6.5%), terpinen-4-ol (6.3%) and 1,8- cineole (5.6%). The quantitative structure-retention relationship (QSRR) model was employed to predict the retention indices, using four molecular descriptors selected by factor analysis and a genetic algorithm. The coefficients of determination reached the value of 0.862, demonstrating that this model could be used for prediction purposes.

Keywords

• achillea millefolium l.
• retention indices
• molecular descriptors
• factor analysis
• genetic algorithm
• coefficients of determination