title: Odor threshold prediction by means of the Monte Carlo method.
abstract: 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.
authors: IRCCS Istituto di Ricerche Farmacologiche Mario Negri, Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Milan, Italy. Electronic address: andrey.toropov@marionegri.it.
authors: Andrey A
authors: AA
authors: Toropov
authors: IRCCS Istituto di Ricerche Farmacologiche Mario Negri, Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Milan, Italy.
authors: Alla P
authors: AP
authors: Toropova
authors: IRCCS Istituto di Ricerche Farmacologiche Mario Negri, Department of Environmental Health Sciences, Laboratory of Mass Spectrometry, Milan, Italy.
authors: Luigi
authors: L
authors: Cappellini
authors: IRCCS Istituto di Ricerche Farmacologiche Mario Negri, Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Milan, Italy.
authors: Emilio
authors: E
authors: Benfenati
authors: IRCCS Istituto di Ricerche Farmacologiche Mario Negri, Department of Environmental Health Sciences, Laboratory of Mass Spectrometry, Milan, Italy.
authors: Enrico
authors: E
authors: Davoli
mesh_terms: D006801:Humans; D008962:Models, Theoretical; D009010:Monte Carlo Method; D009812:Odorants / Q000032:analysis*; D055696:Olfactory Perception; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012684:Sensory Thresholds
chemical_list: D009930:Organic Chemicals
keywords: CORAL software; Monte Carlo method; Odor threshold; Optimal descriptor; QSPR/QSAR