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Cronin, MTD, Bauer, FJ, Bonnell, M, Campos, B, Ebbrell, DJ, Firman, JW, Gutsell, S, Hodges, G, Patlewicz, G, Sapounidou, M, Spinu, N, Thomas, PC and Worth, AP (2022) A scheme to evaluate structural alerts to predict toxicity – Assessing confidence by characterising uncertainties. Regulatory Toxicology and Pharmacology, 135. ISSN 0273-2300
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A scheme to evaluate structural alerts to predict toxicity – Assessing confidence by characterising uncertainties.pdf - Published Version Available under License Creative Commons Attribution. Download (1MB) | Preview |
Abstract
Structure-activity relationships (SARs) in toxicology have enabled the formation of structural rules which, when coded as structural alerts, are an essential tool in in silico toxicology. Whilst other in silico methods have approaches for their evaluation, there is no formal process to assess the confidence that may be associated with a structural alert. This investigation proposes twelve criteria to assess the uncertainty associated with structural alerts, allowing for an assessment of confidence. The criteria are based around the stated purpose, description of the chemistry, toxicology and mechanism, performance and coverage, as well as corroborating and supporting evidence of the alert. Alerts can be given a confidence assessment and score, enabling the identification of areas where more information may be beneficial. The scheme to evaluate structural alerts was placed in the context of various use cases for industrial and regulatory applications. The analysis of alerts, and consideration of the evaluation scheme, identifies the different characteristics an alert may have, such as being highly specific or generic. These characteristics may determine when an alert can be used for specific uses such as identification of analogues for read-across or hazard identification.
| Item Type: | Article |
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| Uncontrolled Keywords: | 1115 Pharmacology and Pharmaceutical Sciences; Toxicology |
| Subjects: | R Medicine > RA Public aspects of medicine > RA1190 Toxicology. Poisions R Medicine > RS Pharmacy and materia medica |
| Divisions: | Pharmacy & Biomolecular Sciences |
| Publisher: | Elsevier BV |
| SWORD Depositor: | A Symplectic |
| Date Deposited: | 30 Aug 2022 11:24 |
| Last Modified: | 03 Oct 2022 11:15 |
| DOI or ID number: | 10.1016/j.yrtph.2022.105249 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/17450 |
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