Work

Simulation of the Long-Term Toxicity Towards Bobwhite Quail (Colinus virginianus) by the Monte Carlo Method

Year: 2024

Type: article

Abstract: 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.

Source: Journal of Xenobiotics

DOI: 10.3390/jox15010003

Authors: Nadia Iovine, Alla P. Toropova, Andrey A. Toropov, Alessandra Roncaglioni, Emilio Benfenati

Institution: Mario Negri Institute for Pharmacological Research

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,819

Funder: European Food Safety Authority