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Article

Challenges and Opportunities for Integrating In Silico Models and Adverse Outcomes Pathways to Set and Relate New Biomarkers

1
School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, SP 14040-903, Brazil
2
Altox Ltd., Brazil—Alternative Toxicology, São Paulo, SP 05503-001, Brazil
3
Department of Chemistry, Faculty of Philosophy, Sciences and Letters of Ribeirão Preto, University of São Paulo, Ribeirao Preto, SP 14040-903, Brazil
*
Author to whom correspondence should be addressed.
Water 2020, 12(12), 3549; https://doi.org/10.3390/w12123549
Received: 21 October 2020 / Revised: 25 November 2020 / Accepted: 4 December 2020 / Published: 17 December 2020
The Adverse Outcome Pathway (AOP) framework has been considered the most innovative tool to collect, organize, and evaluate relevant information on the toxicological effects of chemicals, facilitating the establishment of links between molecular events and adverse outcomes at the critical level of biological organization. Considering the combination of the high volume of toxicological and ecotoxicological data produced and the application of artificial intelligence algorithms from the last few years, not only can higher mechanistic interpretability be reached with new in silico models, but also a potential increase in predictivity in hazard assessments and the identification of new potential biomarkers can be achieved. The current paper aims to discuss some potential challenges and ways of integrating in silico models and AOPs to predict toxicological effects and to set and relate new biomarkers for defined purposes. With the use of the AOP framework to organize the ecotoxicological, toxicological, and structural data generated from in chemico, in vitro, ex vivo, in vivo, and population studies, it is expected that the generated biological and chemical construct will improve its application, establishing a knowledge platform to set and relate new biomarkers by key event relationships (KERs). View Full-Text
Keywords: Adverse Outcome Pathway; in silico models; biomarkers; predictive toxicology Adverse Outcome Pathway; in silico models; biomarkers; predictive toxicology
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MDPI and ACS Style

dos Santos, C.E.M.; Miranda, R.G.; de Oliveira, D.P.; Dorta, D.J. Challenges and Opportunities for Integrating In Silico Models and Adverse Outcomes Pathways to Set and Relate New Biomarkers. Water 2020, 12, 3549. https://doi.org/10.3390/w12123549

AMA Style

dos Santos CEM, Miranda RG, de Oliveira DP, Dorta DJ. Challenges and Opportunities for Integrating In Silico Models and Adverse Outcomes Pathways to Set and Relate New Biomarkers. Water. 2020; 12(12):3549. https://doi.org/10.3390/w12123549

Chicago/Turabian Style

dos Santos, Carlos E.M.; Miranda, Raul G.; de Oliveira, Danielle P.; Dorta, Daniel J. 2020. "Challenges and Opportunities for Integrating In Silico Models and Adverse Outcomes Pathways to Set and Relate New Biomarkers" Water 12, no. 12: 3549. https://doi.org/10.3390/w12123549

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