Abstract:

Electronegativity distance vectors (Mk-d) of 13 volatile aroma compounds in Chinese yellow rice wine were
calculated based on the molecular topology theory in this work. By using Leaps-and-Bounds regression, a satisfactory
quantitative structure-activity relationship (QSAR) model has been developed between the aroma intensity (lgU) and Mk-d
of these compounds. The correlation coefficient (R2) and the standard deviation (s) of the three-variable model (M2-9, M1-2
and M9-9) were 0.957 and 0.600, respectively. The QSAR model had both favorable estimation stability and good prediction
capability as demonstrated by R2, F and VIF tests. From the three variables of the model, it is deduced that the dominant
influencing factors of aroma intensity are the hydrophobic and hydrophilic properties of volatile aroma compounds.

Key words: aroma compounds, aroma intensity, electronegativity distance vector, Leaps-and-Bounds regression, quantitative structure-activity relationship