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The OECD QSAR Toolbox Starts Its Second Decade

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Computational Toxicology

Part of the book series: Methods in Molecular Biology ((MIMB,volume 1800))

Abstract

The OECD QSAR Toolbox is a computer software designed to make pragmatic qualitative and quantitative structure–activity relationship methods-based predictions of toxicity, including read-across, available to the user in a comprehensible and transparent manner. The Toolbox, provide information on chemicals in structure-searchable, standardized files that are associated with chemical and toxicity data to ensure that proper structural analogs can be identified. This chapter describes the advantages of the Toolbox, the aims, approach, and workflow of it, as well as reviews its history. Additionally, key functional elements of it use are explained and features new to Version 4.1 are reported. Lastly, the further development of the Toolbox, likely needed to transform it into a more comprehensive Chemical Management System, is considered.

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Acknowledgments

The authors gratefully acknowledge the financial and intellectual contributions of the European Commission, European Chemical Agency, and OECD member countries, as well as industry and other organizations. Without these contributions the Toolbox would not have been a success.

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Authors and Affiliations

  1. The University of Tennessee, College of Veterinary Medicine, Knoxville, TN, USA

    Terry W. Schultz

  2. Organisation for Economic Cooperation and Development (OECD), PARIS CEDEX 16, France

    Robert Diderich

  3. Laboratory of Mathematical Chemistry (LMC), As. Zlatarov University, Bourgas, Bulgaria

    Chanita D. Kuseva & Ovanes G. Mekenyan

Authors
  1. Terry W. Schultz
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  2. Robert Diderich
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  3. Chanita D. Kuseva
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  4. Ovanes G. Mekenyan
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Corresponding author

Correspondence to Ovanes G. Mekenyan .

Editor information

Editors and Affiliations

  1. Dipartimento di Farmacia-Scienze del Farmaco, UniversitĂ  degli Studi di Bari Aldo Moro, Bari, Italy

    Orazio Nicolotti

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Schultz, T.W., Diderich, R., Kuseva, C.D., Mekenyan, O.G. (2018). The OECD QSAR Toolbox Starts Its Second Decade. In: Nicolotti, O. (eds) Computational Toxicology. Methods in Molecular Biology, vol 1800. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7899-1_2

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  • DOI: https://doi.org/10.1007/978-1-4939-7899-1_2

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-7898-4

  • Online ISBN: 978-1-4939-7899-1

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