From model performance to decision support – The rise of computational toxicology in chemical safety assessments

In silico systems can reduce the need for (animal) testing, increase human safety and support critical decisions. They are increasingly being cited in regulatory guidance documents and are forming a key element of New Approach Methodologies (NAMs). Performance is being improved through a combination of new methodologies, increased understanding of mechanistic toxicology and access to experimental data from new assays. Trust and acceptance of in silico methodologies requires them to be accurate and transparent while also providing an explanation and confidence-assessment for each prediction. This paper summarises the state-of-art of in silico models and provides an action plan for further advances in this field.