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Manganese dioxide MnO2 is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. Quantitative structure-activity relationships QSARs are being developed to predict the toxicological endpoints for untested chemicals similar in structure to chemicals that have known experimental toxicological data. Nonlinear optical studies and structure-activity relationship of chalcone derivatives with in silico insights. Models generated for all three datasets have statistically significant correlation coefficients r 2 and predictive r2 r pred 2 and cross validated coefficient q LOO 2. An r 2 value of 0.

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