Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds.
Numerical representations of structure-based features are used to estimate both the retention indexes and sweetnesses of a diverse set of industrially important fragrance compounds. Retention indexes measured on nonpolar as well as polar stationary phases are modeled with accuracies of 3.6% and 5.6% at the mean of the respective retention ranges. Similar success was achieved when the developed equations were applied to predict the retention indexes of external data set compounds. Finally, the implications of using strictly 2-D structural information versus incorporating geometrical information are explored and discussed. The intensity of sweetness attributed to each compound is quantitatively predicted using identical multiple linear regression techniques. Difficulties encountered in this portion of the study warranted a critique of the procedures used to gain access to the odor data. As a consequence, the limited control exerted over several experimental variables is questioned.
Egolf
L M
LM
Department of Chemistry, Pennsylvania State University, University Park 16802.
Jurs
P C
PC
D009812:Odorants; D012044:Regression Analysis; D013329:Structure-Activity Relationship