Federation of toxicological data resources for in silico new approach methodologies (NAMs)

Spînu, N, Stripelis, D, Cronin, MTD ORCID: 0000-0002-6207-4158, Warren, GL and Worth, AP ORCID: 0000-0002-5303-0452 (2026) Federation of toxicological data resources for in silico new approach methodologies (NAMs). Computational Toxicology, 37. ISSN 2468-1113

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Abstract

Next Generation Risk Assessment (NGRA) promotes animal-free, exposure-informed, and hypothesis-driven approaches to chemical safety assessment. In silico tools, such as quantitative structure–activity relationship (QSAR) models, are valuable new approach methodologies (NAMs) for use in NGRA. However, the practical implementation of in silico NAMs remains limited by challenges in data availability, heterogeneity, and regulatory acceptance. In this study, federated learning is introduced to advance chemical safety assessment while leveraging proprietary data domains. Federated learning is a decentralised machine learning approach where multiple organisations, devices or servers collaboratively train a model while keeping their data locally, sharing only model updates to preserve confidentiality and privacy. Three use cases were simulated with the Flower open-source federated learning framework, namely (i) federated analytics for dermal permeability (log Kp) screening; (ii) federated convolutional neural networks (CNNs) for mutagenicity prediction from SMILES strings, and (iii) federated eXtreme Gradient Boosting (XGBoost) models for predicting skin sensitisation potential using molecular fingerprints and descriptors. The results show that federated learning approaches can yield predictive performance comparable to centralised models while mitigating concerns over the visibility of, and access to, commercially sensitive data. Open challenges related to data curation, interpretability, and model governance, as well as future directions, are discussed. This work demonstrates that federated learning can facilitate secure collaboration across organisations, enhance the utility of distributed chemical datasets, and accelerate the adoption of in silico NAMs.

Item Type:	Article
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Pharmacy and Biomolecular Sciences
Publisher:	Elsevier BV
Date of acceptance:	28 January 2026
Date of first compliant Open Access:	2 February 2026
Date Deposited:	02 Feb 2026 13:50
Last Modified:	02 Feb 2026 13:50
DOI or ID number:	10.1016/j.comtox.2026.100404
URI:	https://researchonline.ljmu.ac.uk/id/eprint/28026

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