The CAESAR project for in silico models for the REACH legislation

CAESAR and the REACH legislation REACH is the new European legislation for the safe use of chemicals [1]. It is an enormous initiative, which requires information for all chemicals which are currently on the market in Europe in quantities above one tonne per year. A huge amount of data on each compound is required, and alternative methods to direct experimentation such as in silico models are listed as possible sources of this information. In silico models are those aiming to predict the properties of a chemical compound on the basis of its chemical structure. However, this poses the problem of the correct use of these methods. CAESAR is a unique project funded by the European Commission, dedicated to developing in silico models specifically designed for the REACH legislation. The legislation has shaped each step of the modeling process. There are thousands of in silico models which address new descriptors, new algorithms, or adopt a new method to predict a certain endpoint. Indeed, activities in the in silico area exploded in a multitude of aspects. However, typical in silico models are not suitable for regulatory purposes, as they have not taken into account one or more factors essential for validation, quality assurance, or for a specific application of a given compound. The typical approach for in silico modelling is to develop a model and then propose its use. However, it is clear that this is a generic approach, not addressing a specific application.