Computational Nanotoxicology: Challenges and Perspectives, 1st Edition (Hardback) book cover

Computational Nanotoxicology

Challenges and Perspectives, 1st Edition

Edited by Agnieszka Gajewicz, Tomasz Puzyn

Jenny Stanford Publishing

600 pages

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Hardback: 9789814800648
pub: 2019-12-31
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The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials has attracted great interest because the application of these methods enables us to fill existing experimental data gaps. However, considering the high degree of complexity and multifunctionality of engineered nanoparticles, computational methods originally developed for regular (i.e., classic) chemicals cannot always be applied explicitly in nanotoxicology. Thus, the main idea of this book is to discuss the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology.

The book focuses on methodology. Among various in silico techniques, special attention is given to (i) computational chemistry (quantum mechanics, semi-empirical methods, density functional theory, molecular mechanics, molecular dynamics); (ii) nanochemoinformatic methods (quantitative structure–activity relationship modeling, grouping, read-across); and (iii) nanobioinformatic methods (genomics, transcriptomics, proteomics, metabolomics).

Table of Contents

1. Modeling of Nanomaterials for Safety Assessment: From Regulatory Requirements to Supporting Scientific Theories

Lara Lamon et al.

2. Current Developments and Recommendations in Computational Nanotoxicology in View of Regulatory Application

Andrea-Nicole Richarz et al.

3. Physicochemical Properties of Nanomaterials from in silico simulations: An Introduction to Density Functional Theory and Beyond

Laura Escorihuela et al.

4. Bionano Interactions: A Key to a Mechanistic Understanding of Nanoparticle Toxicity

David Power et al.

5. From Modeling Nanoparticle–Membrane Interactions toward Nanotoxicology

Karandeep Singh et al.

6. Descriptors in Nano-QSAR/Nano-QSPR Modeling

Ewelina Wyrzykowska et al.

7. Nano-QSAR for Environmental Hazard Assessment: Turning Challenges into Opportunities

Willie Peijnenburg, Guangchao Chen and Martina Vijver

8. Read-Across to Fill Toxicological Data Gaps: Good Practice to Ensure Success with Nanoparticles

Mark T.D. Cronin et al.

9. Computational Methods of Interspecies Nanotoxicity Extrapolation: A Step toward the Future

Supratik Kar, Shinjita Ghosh, and Jerzy Leszczynski

10. On Error Measures for Validation and Uncertainty Estimation of Predictive QSAR Models

Supratik Kar, Kunal Roy and Jerzy Leszczynski

11. Green Toxicology Meets Nanotoxicology: The Process of Sustainable Nanomaterial Development and Use

Alexandra Maertens and Thomas Hartung

12. Issues for and Examples of Computational Design of “Safe-by-Design” Nanomaterials

David A Winkler

About the Editors

Agnieszka Gajewicz is assistant professor at the University of Gdansk, Poland.

Tomasz Puzyn is professor at the Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Poland.

Subject Categories

BISAC Subject Codes/Headings:
MEDICAL / Biotechnology
SCIENCE / Life Sciences / Biology / General
SCIENCE / Chemistry / Physical & Theoretical
SCIENCE / Chemistry / Computational & Molecular Modeling
SCIENCE / Life Sciences / General