Get Chemical Toxicity Prediction: Category Formation and PDF

By Mark Cronin, Judith Madden, Steven Enoch, David Roberts, Diana Anderson

ISBN-10: 1849733848

ISBN-13: 9781849733847

The objective of this publication is to supply the medical historical past to utilizing the formation of chemical different types, or teams, of molecules to permit for read-across i.e. the prediction of toxicity from chemical constitution. It covers the medical foundation for this method of toxicity prediction together with the tips on how to team compounds (structural analogues and / or similarity, mechanism of motion) and the instruments to accomplish this. The techniques to accomplish read-across inside a chemical class also are defined. The publication will supply concise useful assistance for these wishing to use those equipment (in probability / risk evaluation) and should be illustrated with case reviews. Chemical Toxicity Prediction is the 1st publication that addresses the concept that of class formation and read-across for toxicity prediction particularly. This subject has fairly taken off some time past few years because of issues over facing the achieve laws and likewise as a result availability of the OECD (Q)SAR Toolbox. a lot (lengthy and intricate) counsel is out there on classification formation e.g. from the OECD and, to a lesser quantity, the ecu chemical compounds supplier yet there's no one unmarried resource of knowledge that covers all innovations in a concise common layout. there's a genuine want for this data as in silico toxicology has come to the fore lately, essentially end result of the european achieve laws, but in addition as a result of many different drivers e.g. relief of animal trying out, Cosmetics rules. type formation is noticeable because the purely functional method of make rational and obvious predictions for complicated (human) toxicological endpoints. The booklet covers all of the parts required to create a strong type and practice read-across.

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Additional resources for Chemical Toxicity Prediction: Category Formation and Read-Across

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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.

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Chemical Toxicity Prediction: Category Formation and Read-Across by Mark Cronin, Judith Madden, Steven Enoch, David Roberts, Diana Anderson

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