In silico simulation of benzo[a]pyrene toxicity in the worm Caenorhabditiselegans

• Published in: Environmental pollution (1987) Vol. 340; p. 122782
• Main Authors: Guerreiro Gomes, Eduardo, Dorneles Caldeira Balboni, Mauricio, Velasque Werhli, Adriano, dos Santos Machado, Karina, Monserrat, José María
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.01.2024
• Subjects: Ecotoxicology; Environmental safety; In silico toxicology; Polycyclic aromatic hydrocarbons; Predictive models; Predictive models; In silico toxicology; Ecotoxicology; Polycyclic aromatic hydrocarbons; Environmental safety
• ISSN: 0269-7491; 1873-6424
• DOI: 10.1016/j.envpol.2023.122782

This study aimed to develop a toxicological screening tool using a virtual (in silico) population of Caenorhabditis elegans exposed to different concentrations of benzo[a]pyrene (BAP). The model used computational tools based on a previous study to simulate the life cycle and characteristics of C. elegans. The model was implemented in Python and adapted with fewer repetitions of simulations to reduce execution time. The toxicity function was based on in vivo data from previous studies, and the results of the model were compared with experimental results. The model showed good accuracy in reproducing the survival data of worms exposed to BAP since the lethal concentration for 50% (LC50) and the 95% confidence interval of exposed worms during 72 h was 77.92 μg/L (71.32–85.12 μg/L). The LC50 of the simulated data was 87.10 μg/L (76.13–99.85 μg/L). It was concluded that the in silico model can be a useful alternative to conventional in vivo testing methods, saving cost and time and addressing ethical concerns. [Display omitted] •A virtual population of Caenorhabditis elegans was tested to predict BAP toxicity.•Similar results were obtained from in vivo and simulated experiments.•LC50 differed 11.78% between in vivo and simulated experiments.•The in silico models save cost and time and addressi ethical concerns.