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.
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Toropova, A.P., Toropov, A.A., Veselinović, J.B. et al. QSAR as a random event: a case of NOAEL. Environ Sci Pollut Res 22, 8264–8271 (2015). https://doi.org/10.1007/s11356-014-3977-2
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DOI: https://doi.org/10.1007/s11356-014-3977-2