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In this study, models for NOEL (No Observed Effect Level) and NOEC (No Observed Effect Concentration) related to long-term/reproduction toxicity of various organic pesticides are built up, evaluated, and compared with similar models proposed in the literature. The data have been obtained from the EFSA OpenFoodTox database, collecting only data for the Bobwhite quail ( Colinus virginianus) . Models have been developed using the CORAL-2023 program, which can be used to develop quantitative structure-property/activity relationships (QSPRs/QSARs) and the Monte Carlo method for the optimization of the model. The software provided a model which may be considered useful for the practice. The determination coefficient of the best models for the external validation set was 0.665.

Typical in silico models for ecotoxicology focus on a few endpoints, but there is a need to increase the diversity of these models. This study proposes models using the NOEC for the harlequin fly ( Chironomus riparius ) and EC50 for swollen duckweed ( Lemna gibba ) for the first time. The data were derived from the EFSA OpenFoodTox database. The models were based on the correlation weights of molecular features used to calculate the 2D descriptor in CORAL software. The Monte Carlo method was used to calculate the correlation weights of the algorithms. The determination coefficients of the best models for the external validation set were 0.74 (NOAEC) and 0.85 (EC50).