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 esti mate both the retention indexes and sweetnesses of a diverse set of in dustrially important fragrance compounds. Retention indexes measured o n nonpolar as well as polar stationary phases are modeled with accurac ies of 3.6% and 5.6% at the mean of the respective retention ranges. S imilar success was achieved when the developed equations were applied to predict the retention indexes of external data set compounds. Final ly, the implications of using strictly 2-D structural information vers us incorporating geometrical information are explored and discussed. T he intensity of sweetness attributed to each compound is quantitativel y predicted using identical multiple linear regression techniques. Dif ficulties encountered in this portion of the study warranted a critiqu e of the procedures used to gain access to the odor data. As a consequ ence, the limited control exerted over several experimental variables is questioned.