Chapter 24: Using In Silico Toxicity Predictions: Case Studies for Skin Sensitisation Check Access
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Published:28 Oct 2010
M. T. D. Cronin and J. C. Madden, in In Silico Toxicology, ed. M. Cronin and J. Madden, The Royal Society of Chemistry, 2010, ch. 24, pp. 606-623.
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The purpose of this chapter is to demonstrate how predictions from in silico models and other sources can be used to make an overall assessment of toxicity. Two case studies are considered, to predict the skin sensitisation potential of 4-amino-2-nitrophenol and 1,14-tetradecanediol. Predictions were made from various in silico models including Derek for Windows, TIMES-SS, OECD (Q)SAR Application Toolbox and CAESAR. These were compared with existing data and in chemico reactivity data. Overall, greater confidence can be placed in the predictions when they can be combined to give an overall consensus.
