By Mark Cronin, Judith Madden, Steven Enoch, David Roberts, Diana Anderson
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Additional resources for Chemical Toxicity Prediction: Category Formation and Read-Across
Certa, K. Stanton and R. Sedlak, Human health risk assessment of long chain alcohols, Ecotox. Environ. , 2009, 72, 1016. 44. G. Schu¨u¨rmann, R. U. Ebert and R. Ku¨hne, Quantitative read-across for predicting the acute fish toxicity of organic compounds, Environ. Sci. , 2011, 45, 4616. View Online . 1039/9781849734400-00001 24 Chapter 1 45. R. -U. Ebert, P. C. von der Ohe, N. Ulrich, W. Brack and G. Schu¨u¨rmann, Read-across prediction of the acute toxicity of organic compounds toward the water flea Daphnia magna, Mol.
All three approaches can be used to create categories for toxicological endpoints. In contrast, only the analogue and chemoinformatic approaches are suitable for creating categories for physicochemical data. 3 Analogue Based Category The simplest method for chemical category formation involves identifying a functional group within the target chemical and then selecting chemicals from a database containing the same functional group. This is the analogue approach to category formation and is typically used for simple chemicals such as a series of aliphatic aldehydes.
Mennes and A. H. Piersma, A category approach for reproductive effects of phthalates, Crit. Rev. , 2006, 36, 695. 20. S. J. Enoch and M. T. D. Cronin, Defining the chemistry associated with DNA binding to allow for prediction of mutagenicity by grouping and read across, Mutagenesis, 2012, 27, 789. 21. S. J. Enoch and M. T. D. Cronin, Development of new structural alerts suitable for chemical category formation for assigning covalent and noncovalent mechanisms relevant to DNA binding, Mut. Res. Genet.
Chemical Toxicity Prediction: Category Formation and Read-Across by Mark Cronin, Judith Madden, Steven Enoch, David Roberts, Diana Anderson