WP 3 aims to address the collection of chemical properties for ONTOX compounds, particularly physicochemical (PhCh), toxicokinetic (TK) and toxicodynamic (TD) properties (with a focus on molecular initiating events (MIE) and key events (KE)). WP 3 identifies existing computational prediction methods and develops new models to fill gaps in chemical data. Results from WP 3 are regularly communicated to other work packages (WPs) to help in their activities, such as prioritization of in vitro tests
(WP 7, 8 and 9), parameterisation of toxicokinetic models (WP 4), the feeding of AI-based (WP 5) and traditional (WP 6) probabilistic risk assessment frameworks.

The main aims of WP 3 are: To collect experimental and predicted values for relevant PhCh, TK and TD properties for the ONTOX chemicals. To identify existing computational tools to fill data gaps in above chemical properties. To develop and validate new computational models (QSAR, docking and read across) for predicting the activity towards protein targets associated to MIEs upstream of Adverse Outcome Pathways (AOPs) of the project’s ontologies.