Chapter 3: Finding the Data to Develop and Evaluate (Q)SARs and Populate Categories for Toxicity Prediction Check Access

This chapter describes the sources of data for in silico modelling. It is assumed that the modeller will not normally have the facilities to experimentally determine toxicological data, thus they must rely on existing data. Data can be obtained from in-house sources (e.g. for industry) or from publicly available databases and the scientific literature. For the publicly available data, the sources of toxicologically information and the relevant advantages and disadvantages are defined. The sources include “well-established” datasets and the use of literature searching, through to the use of databases and more global (meta) data portals which call on a number of databases. To use the data collected efficiently, the modeller must define the required endpoint, allow the nature of the data to drive the modelling approach and control the quality of the data and implications for that on in silico models.