Odor threshold prediction by means of the Monte Carlo method.

A large set of organic compounds (n=906) has been used as a basis to build up a model for the odor threshold (mg/m(3)). The statistical characteristics of the best model are the following: n=523, r(2)=0.647, RMSE=1.18 (training set); n=191, r(2)=0.610, RMSE=1.03, (calibration set); and n=192, r(2)=0.686, RMSE=1.06 (validation set). A mechanistic interpretation of the model is presented as the lists of statistical promoters of the increase and decrease in the odor threshold.