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Quantitative Structure–Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials?

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Practical Aspects of Computational Chemistry

Abstract

The European Union REACH system governs inventory of chemicals that are produced in large quantities (more than 1 ton per year). Since nanomaterials are becoming a distinct group of chemicals, differing from bulk substances by physicochemical properties and toxicity, the registration requirements for them should be reviewed and adapted according to their specificity. One of the promising computational techniques that can assist in obtaining required characteristics of the nanomaterials is (quantitative) structure–activity ((Q)SAR) methodology. This chapter reviews the current status of the nanomaterials under the REACH regulation and discusses the advances and challenges of (Q)SAR development for nanomaterials. Though this approach has been mainly applied to obtain information on physicochemical properties of selected nanospecies, its application to predict their toxicity will require genuine collaboration between modelers and experimentalists.

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Acknowledgement

The authors thank the NSF CREST Interdisciplinary Nanotoxicity Center (grant number HRD-0833178) and High Performance Computational Design of Novel Materials (HPCDNM) – Contract no. W912HZ-07-C-0071 funded by the Department of Defense through the U.S. Army Engineer Research and Development Center, Vicksburg, Mississippi for their support. This project was also partially financed by the European MF EOG funds. Tomasz Puzyn thanks the Foundation for Polish Science for support through the HOMING Program. The project was co-financed by the Polish Ministry of Science and Higher Education (grant no. DS/8430-4-0171-9).

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Authors and Affiliations

  1. NSF CREST Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1325 Lynch, St, Jackson, MS, 39217-0510, USA

    Tomasz Puzyn, Danuta Leszczynska & Jerzy Leszczynski

  2. Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdańsk, Sobieskiego 18, 80-952, Gdańsk, Poland

    Tomasz Puzyn

  3. Department of Civil and Environmental Engineering, Jackson State University, 172 1325 Lynch St, Jackson, MS, 39217-0510, USA

    Danuta Leszczynska

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  1. Tomasz Puzyn
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  2. Danuta Leszczynska
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Correspondence to Jerzy Leszczynski .

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Editors and Affiliations

  1. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, U.S.A.

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, U.S.A.

    Manoj K. Shukla

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Puzyn, T., Leszczynska, D., Leszczynski, J. (2009). Quantitative Structure–Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials?. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2687-3_9

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