Correlation of odor intensities with structural properties of odorants

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Abstract
Regression equations have been developed to model quantitatively the odor intensity of 58 compounds, measured as the concentration of these compounds in air required to produce a concentration equivalent in odor intensity to that of 1-butanol at a concentration of 87 p.p.m. (v/v) in air, using a limited number of structural, topological and electronic descriptors. Five of the descriptors found to be particularly important in these equations are: the logarithm of the mol. wt of the compound, the partial charge on the most negative atom in the molecule, the quantum chemical polarity parameter, the average distance sum connectivity and a measure of the degree of unsaturation in the compound. Physically meaningful inferences have been drawn from the equations themselves which are in keeping with published theories regarding the mechanism of olfaction.