QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP STUDIES OF THE ODOR THRESHOLD OF ODOR ACTIVE COMPOUNDS

Computer assisted statistical methods have been used to study the odor thresholds of two sets of odor active molecules. One data set included 53 aliphatic alcohols. The second data set included 74 mono- and di-substituted pyrazine derivatives. Each quantitative structure-activity relationship study was executed in two steps. First, linear regression equations were developed which modeled the Kovats retention indices of both sets of compounds on two stationary phases, OV-101 and Carbowax-20M, with excellent diagnostic statistics (R > 0.99). Those results were critical in the second phase of each study which was the development of linear regression equations to calculate the logarithm of the odor threshold of the compounds (R > 0.92). One significant feature of certain descriptors found to be important in these regression models is that they highlight the size of the molecules.