RADAR

The EU-funded RADAR (Renewable and safe Aromatic compounDs As Replacements for substances of concern) project is one of the Horizon 2024 projects that focus on the development of materials that are safe and sustainable by design (SSbD). The goal of RADAR is to replace phenol, bisphenol A (BPA), BPA derivatives and alkylphenols that are commonly used in surfactants, flame retardants, and plastics by sustainable alternatives that are created from biomass (lignin oil). Volkamerlab mainly contributes to two RADAR work packages (WPs): WP1 “Molecular Design” and WP2 “Hazard Assessment”. In both WPs, we aim to integrate trustworthy machine learning (ML) pipelines into the workflow to reduce the time, cost, and animal use associated with experimental testing, in line with Safe-and-Sustainable-by-Design (SSbD) principles.

In WP1, the focus is on deep learning and generative artificial intelligence approaches that can suggest targeted modifications to molecular structures to enhance desired properties or reduce undesired properties, such as toxicity. These data-driven design strategies support the late-stage functionalization and targeted optimization of bio-based molecular scaffolds identified by the project partners. Targeted modification of functional groups will be proposed and tested to improve performance and reduce undesired properties such as toxicity.

In WP2, we develop ML models for assessing toxicity of a given molecule towards all endpoints that are covered by our partners’ assays. By doing so, we can use the predictions to estimate which experiments are most critical and should be prioritized.