Moving towards making (quantitative) structure-activity relationships ((Q)SARs) for toxicity-related endpoints findable, accessible, interoperable and reusable (FAIR)

Belfield, SJ, Basiri, H, Chavan, S, Chrysochoou, G, Enoch, SJ, Firman, JW, Gomatam, A, Hardy, B, Helmke, PS, Madden, JC, Maran, U, March-Vila, E, Nikolov, NG, Pastor, M, Piir, G, Sild, S, Smajić, A, Spînu, N, Wedebye, EB and Cronin, MTD (2025) Moving towards making (quantitative) structure-activity relationships ((Q)SARs) for toxicity-related endpoints findable, accessible, interoperable and reusable (FAIR). Alternatives to Animal Experimentation (ALTEX). ISSN 1868-596X (Accepted)

Preview

Text Moving towards making quantitative structure activity relationships QSARs for toxicityrelated endpoints.pdf - Accepted Version Available under License Creative Commons Attribution. Download (485kB) | Preview

Abstract

(Quantitative) structure-activity relationships ((Q)SARs) are widely used in chemical safety assessment to predict toxicological effects. Many thousands of (Q)SAR models have been developed and published, however, few are easily available to use. This investigation has applied previously developed Findability, Accessibility, Interoperability, and Reuse (FAIR) Principles for in silico models to six published, different, machine learning (ML) (Q)SARs for the same toxicity dataset (inhibition of growth to Tetrahymena pyriformis). The majority of principles were met, however, there are still gaps in making (Q)SARs FAIR. This study has enabled insights into, and recommendations for, the FAIRification of (Q)SARs including areas where more work and effort may be required. For instance, there is still a need for (Q)SARs to be associated with a unique identifier and full data / metadata for toxicological activity or endpoints, molecular properties and descriptors, as well as model description to be provided in a standardised manner. A number of solutions to the challenges were identified, such as building on the QSAR Model Reporting Format (QMRF) and the application of QSAR Assessment Framework (QAF). This study also demonstrated that resources such as the QSAR Databank (QsarDB, www.qsardb.org) are valuable in storing ML QSARs in a searchable database and also provide a Digital Object Identifier (DOI). Many activities related to FAIR are currently underway and (Q)SAR modellers should be encouraged to utilise these to move towards the easier access and use of models. Enabling FAIR computational toxicology models will support the overall progress towards animal free chemical safety assessment.

Item Type:	Article
Uncontrolled Keywords:	07 Agricultural and Veterinary Sciences; 11 Medical and Health Sciences; Toxicology; 30 Agricultural, veterinary and food sciences; 32 Biomedical and clinical sciences; 42 Health sciences
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Pharmacy and Biomolecular Sciences
Publisher:	Springer
Date of acceptance:	15 May 2025
Date of first compliant Open Access:	21 May 2025
Date Deposited:	21 May 2025 08:33
Last Modified:	21 May 2025 08:45
DOI or ID number:	10.14573/altex.2411161
URI:	https://researchonline.ljmu.ac.uk/id/eprint/26392

View Item