Open access
Sep 2026
Machine Learning for Go/No-Go Screening of Acute Dermal Toxicity to Support Sustainable Chemical Design
Early identification of potentially hazardous chemicals is crucial in the Safe and Sustainable by Design (SSbD) framework. Developing digital screening tools prior to material design will enable proactive hazard identification to avoid costly redesign. This article presents an XGBoost Machine Learning (ML) classifier t...
José Ferraz-Caetano, António Nogueira, Juliana Rodrigues et al.
· ChemEngineering · 0 citations