The value of in silico chemistry in the safety assessment of chemicals in the consumer goods and pharmaceutical industries.

In silico toxicology prediction is an extremely challenging area because many toxicological effects are a result of changes in multiple physiological processes. In this article we discuss limitations and strengths of these in silico tools. Additionally, we look at different parameters that are necessary to make the best use of these tools, and also how to gain acceptance outside the modelling community and into the regulatory arena. As a solution, we propose an integrated workflow for combined use of data extraction, quantitative structure activity relationships and read-across methods. We also discuss how the recent advances in this field can enable transition to a new paradigm of the discovery process, as exemplified by the Toxicity Testing in the 21st Century initiative.