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. 2024 Dec 26;15(1):3.
doi: 10.3390/jox15010003.

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

Nadia Iovine  1 , Alla P Toropova  1 , Andrey A Toropov  1 , Alessandra Roncaglioni  1 , Emilio Benfenati  1
Affiliations

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

Nadia Iovine et al. J Xenobiot. .

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.

Keywords: Bobwhite quail; CORAL software; Monte Carlo method; NOEC; NOEL; QSAR.

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Conflict of interest statement

The authors declare no conflicts of interest.

Figures

Figure 1
Figure 1
The flow chart of the optimization of the correlation weight with target function (TF). D is some delta, i.e., the coefficient for modification of the correlation weights.
See this image and copyright information in PMC

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