Chapter 2. In Silico Tools to Assess Chemical Hazard
RSC green chemistry series · 2022
Fundamentally, chemical hazard is a function of structure, and the quickest and cheapest way to predict toxicity is to do so from structure alone. Currently, there are many tools available to predict absorption, distribution, metabolism, and excretion (ADME), as well as some key endpoints, such as LD50 (the minimal dose necessary to kill half the animals exposed), mutagenicity, skin sensitization, and ecotoxicity. While quantitative structure–activity relationships (QSARS) and read-across are well established, the field is rapidly changing with the advent of larger data sets and more sophisticated machine learning approaches. As computational power increases, 3D models may become widely available. However, virtually all models have blindspots, and some endpoints (such as developmental toxicity and endocrine disruption) have proven difficult to predict from structure alone – in these cases, it is necessary to use toxicity tests that capture the complexity of a biological system.