Computational toxicology is a field of science that uses in silico (computer-based) methodologies to predict potential adverse toxicological features and properties of chemicals.

Computational toxicology is an emerging field that is gaining increasing scientific and regulatory acceptance. Computational toxicology provides methods and models for use in all disciplines of toxicology, including regulatory, academic, clinical, and industrial, and will play an increasingly important role in safety evaluation and risk assessment.

The last open public webinar of the Computational Toxicology Specialty Section (CTSS) of the Society of Toxicology (SOT), ran under the title “CTSS—The Predictive Toxicogenomics Space (PTGS) Modeling Tool Captures Diverse Cellular and Organ Toxicity Mechanisms and Serves for In Vitro Model-Driven Prediction of Drug-Induced Liver Injury”, on 27th April 2022. The webinar was very well visited with around 200 participants from different stakeholder groups (academia, industry, policy makers, etc.).

Toxicogenomics” represents a steadily developing “Big Data” informatics analysis field. Increasing amounts of safety testing-derived gene expression data require interpretation related to existing knowledge for characterizing hazard and risks coupled to agents such as drugs, chemicals and nanomaterials. We have elucidated toxicity mechanisms from embracing the network character of systems biology as well as the complementary linear analysis scheme characteristic of the adverse outcome pathway (AOP) concept. An “artificial intelligence”-derived 14 gene component-based “predictive toxicogenomics space (PTGS)” tool generates toxicity estimates intrinsic to omics-data via broad coverage of toxicity reactions and mechanisms. The tool enables application of in vitro data to assess tissue injury in multiple organs of experimental animals subjected to repeated-dose toxicity bioassays, including the accurate prediction of human drug-induced liver injury.


Professor Roland Grafström, from HARMLESS partner Karolinska Institute, as a member of the SOT, and Pekka Kohonen, from HARMLESS partner Misvik Biology Ltd, were invited to give an open lecture with the SOT – CTSS on the PTGS concept and its application to DILI prediction on April 27.

PTGS/omics-driven Mode of Action (MoA) and Adverse Outcome Pathway (AOP) analyses, including for grouping of Advanced Materials and High Aspect Ratio Nanoparticles (HARNs) is key to the HARMLESS project, as it is conceptually directly relevant for the planned analysis in HARMLESS WP3 “TRL6 demonstration in the industrial environment”.

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EU-funded H2020 Research & Innovation Action addressing Safe-by-Design of multicomponent nanomaterials running from January 2021 - January 2025