Hydro-distilled Volatile Oil Constituents from the Aerial Parts of Satureja mutica and QSRR Simulation by Multiple Linear Regression

Abstract

The volatile oil obtained by hydro-distillation (HD) from the aerial parts of Satureja mutica Fisch. & C.A. Mey. has been analyzed by means of GC and GC-MS. The major components of the oil were found to be carvacrol (34.1%), thymol (22%), ρ-cymene (16.2%) and γ-terpinene (12.6%). Furthermore, a reliable quantitative structure-retention relationship (QSRR) model has been constructed to predict the retention indices from theoretical point of view and to compare them with experimental ones. Accordingly, a stepwise multiple linear regression (MLR) was performed to build an accurate model which is only composed of three molecular descriptors with VEA1, R1e+ and DP19 acronyms. The statistical characteristics provided by the model (R²=0.963, REP %=7.816, Q²_LOO=0.946, Q²_LGO=0.944) confirm its satisfactory stability and substantial predictivecapability.

Key words:

• Satureja mutica
• GC-MS
• Thymol
• QSRR
• MLR
• Molecular descriptors