title: QSAR as a random event: a case of NOAEL.
abstract: Quantitative structure-activity relationships (QSAR) for no observed adverse effect levels (NOAEL, mmol/kg/day, in logarithmic units) are suggested. Simplified molecular input line entry systems (SMILES) were used for molecular structure representation. Monte Carlo method was used for one-variable models building up for three different splits into the "visible" training set and "invisible" validation. The statistical quality of the models for three random splits are the following: split 1 n = 180, r (2) = 0.718, q (2) = 0.712, s = 0.403, F = 454 (training set); n = 17, r (2) = 0.544, s = 0.367 (calibration set); n = 21, r (2) = 0.61, s = 0.44, r m (2) = 0.61 (validation set); split 2 n = 169, r (2) = 0.711, q (2) = 0.705, s = 0.409, F = 411 (training set); n = 27, r (2) = 0.512, s = 0.461 (calibration set); n = 22, r (2) = 0.669, s = 0.360, r m (2) = 0.63 (validation set); split 3 n = 172, r (2) = 0.679, q (2) = 0.672, s = 0.420, F = 360 (training set); n = 19, r (2) = 0.617, s = 0.582 (calibration set); n = 21, r (2) = 0.627, s = 0.367, r m (2) = 0.54 (validation set). All models are built according to OCED principles.
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy.
authors.forename: Alla P
authors.initials: AP
authors.lastname: Toropova
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.forename: Jovana B
authors.initials: JB
authors.lastname: Veselinović
authors.forename: Aleksandar M
authors.initials: AM
authors.lastname: Veselinović
mesh_terms: D002138:Calibration; D004785:Environmental Pollutants / Q000737:chemistry* / Q000633:toxicity*; D008962:Models, Theoretical; D015394:Molecular Structure; D009010:Monte Carlo Method; D019055:No-Observed-Adverse-Effect Level; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004785:Environmental Pollutants