Tools
Tools
Achar, J, Firman, JW, Cronin, MTD and Öberg, G (2024) A framework for categorizing sources of uncertainty in in silico toxicology methods: considerations for chemical toxicity predictions. Regulatory Toxicology and Pharmacology, 154. ISSN 0273-2300
|
Text
A framework for categorizing sources of uncertainty in in silico toxicology methods Considerations for chemical toxicity predictions.pdf - Published Version Available under License Creative Commons Attribution. Download (2MB) | Preview |
Abstract
Improving regulatory confidence and acceptance of in silico toxicology methods for chemical risk assessment requires assessment of associated uncertainties. Therefore, there is a need to identify and systematically categorize sources of uncertainty relevant to the methods and their predictions. In the present study, we analyzed studies that have characterized sources of uncertainty across commonly applied in silico toxicology methods. Our study reveals variations in the kind and number of uncertainty sources these studies cover. Additionally, the studies use different terminologies to describe similar sources of uncertainty; consequently, a majority of the sources considerably overlap. Building on an existing framework, we developed a new uncertainty categorization framework that systematically consolidates and categorizes the different uncertainty sources described in the analyzed studies. We then illustrate the importance of the developed framework through a case study involving QSAR prediction of the toxicity of five compounds, as well as compare it with the QSAR Assessment Framework (QAF). The framework can provide a structured (and potentially more transparent) understanding of where the uncertainties reside within in silico toxicology models and model predictions, thus promoting critical reflection on appropriate strategies to address the uncertainties.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | 1115 Pharmacology and Pharmaceutical Sciences; Toxicology |
| Subjects: | Q Science > QD Chemistry R Medicine > RA Public aspects of medicine > RA1190 Toxicology. Poisions |
| Divisions: | Pharmacy and Biomolecular Sciences |
| Publisher: | Elsevier |
| SWORD Depositor: | A Symplectic |
| Date Deposited: | 18 Nov 2024 09:29 |
| Last Modified: | 18 Nov 2024 09:30 |
| DOI or ID number: | 10.1016/j.yrtph.2024.105737 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/24784 |
 |
View Item |