Monte Carlo Simulation of Pesticide Toxicity for Rainbow Trout (Oncorhynchus mykiss) Using New Criteria of Predictive...

Background: The toxicity of pesticides for fish in general and Rainbow Trout (Oncorhynchus mykiss) in particular is an important ecological indicator required by regulations, and it implies the use of a large number of fish. The number of animals needed would be even higher to evaluate metabolites and pesticide impurities. Considering ethical issues, the costs, and the necessary resources, the use of in silico models is often proposed. Aim of the study: We explore the use of advanced Monte Carlo methods to obtain improved results for models testing Rainbow Trout (Oncorhynchus mykiss) acute toxicity. Several versions of the stochastic Monte Carlo simulation of pesticide toxicity for Rainbow Trout, carried out using CORAL software, were studied. The set of substances was split into four subsets: active training, passive training, calibration, and validation. Modeling was repeated five times to enable better statistical evaluation. To improve the predictive potential of models, the index of ideality of correlation (IIC), correlation intensity index (CII), and coefficient of conformism of correlation prediction (CCCP) were applied. Main results and novelty: The most suitable results were observed in the case of the CCCP-based optimization for SMILES-based descriptors, achieving an R² of 0.88 on the validation set, in all five random splits, demonstrating consistent and robust modeling performance. The relationship of information systems related to QSAR simulation and new ideas is discussed, assigning a key role to fundamental concepts like mass and energy. The study of the mentioned criteria of predictive potential during the conducted computer experiments showed that even though they are all aimed at improving the predictive potential, their values do not correlate, except for the CII and the CCCP. This means that, in general, the information impact of the considered criteria has a different nature, at least in the case of the simulation of toxicity for Rainbow Trout (Oncorhynchus mykiss). The applicability domain of the model is specific for pesticides; the software identifies potential outliers by looking at rare molecular fragments.