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Towards efficient designing of safe nanomaterials : innovative merge of computational approaches and experimental techniques

Author: Tomasz Puzyn; Jerzy Leszczynski; Royal Society of Chemistry (Great Britain)
Publisher: Cambridge, UK : RSC Publishing, [2012]
Series: RSC nanoscience & nanotechnology, 25.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:
The expanding field of nanotechnology is now one of the most promising areas of science. This book provides a comprehensive review of recent progress and challenges in the risk assessment of nanomaterials by empirical and computational techniques.
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Document Type: Book
All Authors / Contributors: Tomasz Puzyn; Jerzy Leszczynski; Royal Society of Chemistry (Great Britain)
ISBN: 9781849734530 1849734534
OCLC Number: 819719905
Description: xv, 362 pages : illustrations.
Contents: Machine generated contents note: ch. 1 Graphene: Properties, Biomedical Applications and Toxicity / J. Leszczynski --
1.1. Introduction --
1.2. Structure and Properties of Graphene --
1.2.1. Biomedical Applications of Graphene --
1.2.2. Toxicity of Graphene-based Nanomaterials --
1.3. Conclusions --
Acknowledgements --
References --
ch. 2 In Vitro Toxicity Assessment of Metallic Nanomaterials / S. M. Hussain --
2.1. Introduction --
2.2. Silver Nanomaterials --
2.3. Gold Nanomaterials --
2.4. Titanium Dioxide Nanomaterials --
2.5. Manganese Nanomaterials --
2.6. Copper Nanomaterials --
2.7. Iron Oxide Nanomaterials --
2.8. Aluminium Nanomaterials --
2.9. Biocompatibility of Nanomaterials --
2.10. Conclusions --
References --
ch. 3 In Vivo Testing of Nanomaterials / S. Hirano --
3.1. Administration Methods --
3.1.1. Via Airways --
3.1.2. Dermal Exposure --
3.1.3. Oral and Intravenous Routes --
3.1.4. Other Routes --
3.2. Kinetics, Dynamics and Translocation of Nanoparticles --
3.3. Toxicity Outcome of Nanomaterials --
3.3.1. Carbons --
3.3.2. Metals and Metal Oxides --
3.3.3. Ceramics and Other Materials --
3.3.4. Nanofibers --
3.4. Summary and Implications --
References --
ch. 4 Nanotoxicity: Are We Confident for Modeling? --
An Experimentalist's Point of View / E. Valsami-Jones --
4.1. Introduction --
4.2. The Complexity of Nano Compared to Bulk --
4.2.1. From One Material to Hundreds of Different Nanoparticles --
4.2.2. From Hundreds of Sample-specific Datasets to Physico-chemical Properties-based Toxicity --
4.2.3. Poorly Produced Nanoparticles vs. Well-defined Samples --
4.3. How to Design a Toxicity Experiment --
4.3.1. Comparative Nanotoxicity Studies --
4.3.2. Property-based Nanotoxicity Studies --
4.4. Remaining Challenges of Nanoparticles' Characterisation --
4.4.1. Can a Minimum Set of Suitable Techniques be Established? --
4.4.2. The Intermediate State: Nanoparticles in Media --
4.5. Integration of Datasets in Models: How Can We Contribute? --
4.5.1. Data Assessment for Literature Data Modelling --
4.5.2. Bridging the Gaps with the Knowledge Acquired in Other Fields --
4.6. Conclusions --
Acknowledgements --
References --
ch. 5 Experimental Approach to the Structure and Properties of Nanoparticles / M. J. Wozniak --
5.1. Introduction --
5.2. Imaging Nanoparticles --
5.2.1. Electron Microscopy --
5.2.2. Scanning Probe Microscopy --
5.3. Measuring the Size, Size Distribution and Shape of Nanoparticles --
5.3.1. X-ray Diffraction --
5.3.2. Laser Diffraction --
5.3.3. Image Analysis --
5.3.4. Parameters Describing the Size, Size Distribution and Shape of Nanoparticles --
5.4. Summary --
Further Reading --
ch. 6 Nanoinformatics for Safe-by-Design Engineered Nanomaterials / F. Giralt --
6.1. Introduction --
6.2. Nanoinformatics for ENM Data Management --
6.3. Discovery of Nano-Bio Interaction Mechanisms for Safe-by-Design Strategies --
6.3.1. Case Study 1: Self-organizing Maps (SOM) Analysis of ENM Data Sets --
6.3.2. Case Study 2: System Biology Approach for the Analysis of Nano-Bio Interactions --
6.4. Conclusions --
Acknowledgements --
References --
ch. 7 Interactions of Carbon Nanostructures and Small Gold Clusters with Nucleic Acid Bases and Watson-Crick Base Pairs and Nanocontacts Involving Mn-C60-Mn (M = Au, Ag, and Pd; n = 2-8) System: Computational Elucidation of Structures and Characteristics / J. Leszczynski --
7.1. Introduction --
7.2. Interaction of C60 with Nucleic Acid Bases and Watson-Crick Base Pairs --
7.3. Interaction of CNTs with Nucleic Acid Bases and Watson-Crick Base Pairs --
7.4. Interaction of Small Gold Clusters with the Nucleic Acid Base Guanine and the Watson-Crick Guanine-Cytosine Base Pair --
7.5. Nanocontacts Involving C60 and Small Au, Ag and Pd Atomic Clusters --
7.5.1. Aun-C60-Aun System --
7.5.2. Agn-C60-Agn System --
7.5.3. Pdn-C60-Pdn System --
7.6. Conclusions --
Acknowledgements --
References --
ch. 8 Theoretical Studies of Interaction in Nanomaterials and Biological Systems / M. G. Papadopoulos --
8.1. Introduction --
8.2. Li@C60 --
8.3. Sc2@C72 --
8.4. Ti@C28 --
8.5. Analysis of the Binding Energy in Biological Systems --
8.6. Amino Acid Fullerene Derivatives Bound to HIV-1 PR --
8.7. MMK16 into COX-2/LOX-5 Enzymes --
8.8. Aliskiren in Solution and Bound to Renin --
8.9. Drug-Biosurface Interactions --
Acknowledgements --
References --
ch. 9 Thermodynamic Cartography and Structure-Property Mapping of Potential Nanohazards / A. S. Barnard --
9.1. Introduction --
9.1.1. Strategic Approaches to Predicting Nanohazards --
9.1.2. Combining Theory, Simulation and Experiment --
9.2. Thermodynamic Cartography of Nanoscale Titania --
9.2.1. Comparison with Experiment --
9.3. Structure-Property Mapping of Photocatalysis --
9.3.1. Comparison with Experiment --
9.4. Case Study: Sunscreen --
9.4.1. Potential Toxicity from ROS --
9.4.2. Efficacy --
9.4.3. Aesthetics --
9.4.4. Cross-comparison and Relationship to Regulations --
9.5. Conclusions --
References --
ch. 10 Nano-QSAR: Advances and Challenges / J. Leszczynski --
10.1. Introduction --
10.2. What Makes a Nanoparticle Unique? --
10.3. Modeling Nanoparticle Properties --
10.4. QSAR Methodology and Basic Principles --
10.5. Extending the QSAR Paradigm to Nanoparticles --
10.6. Nano-QSAR Modeling of Physico-chemical Properties --
10.6.1. Solubility --
10.6.2. Elasticity (Young's Modulus) --
10.7. Nanoparticle Toxicity: Concerns and Challenges --
10.8. Nano-QSAR and Prediction of Toxicity --
10.9. Applications of Nano-QSAR for Biological Activities --
10.10. Conclusions --
Acknowledgements --
References --
ch. 11 Development and Evaluation of Structure-Reactivity Models for Predicting the In Vitro Oxidative Stress of Metal Oxide Nanoparticles / A. Worth --
11.1. Introduction --
11.2. Mechanism of Electron Transfer --
11.3. Energy Band Structure Calculation of Metal Oxides --
11.4. Comparison of Model Predictions with Literature Data --
11.4.1. Titania (Rutile and Anatase) --
11.4.2. Magnetite and Maghemite --
11.4.3. Zinc Oxide --
11.4.4. Ceria --
11.4.5. Copper Oxide (CuO) --
11.4.6. Nickel Oxide (NiO) --
11.4.7. Silica --
11.4.8. Alumina --
11.5. Conclusions --
Acknowledgements --
References --
ch. 12 Modeling the Environmental Release and Exposure of Engineered Nanomaterials / B. Nowack --
12.1. Introduction --
12.2. Environmental Release and Exposure in REACH --
12.3. Environmental Release and Exposure Assessment for ENMs --
12.3.1. Early Qualitative Release/Exposure Analysis --
12.3.2. Predictive Quantitative Modeling --
12.3.3. Analytical and Experimental Efforts --
12.4. Adequacy of the REACH Release Parameters for ENMs --
12.5. Outlook for Future Modeling and Experimental Work --
Acknowledgement --
References --
ch. 13 Comprehensive Environmental Assessment of Nanotechnologies: a Case Study Using Self-decontaminating Surface Materials / C. Weiss Jr. --
13.1. Introduction --
13.1.1. Life-cycle Approach for Assessing the Risk of Nanotechnologies --
13.1.2. A Case Study for Comprehensive Environmental Assessment --
13.1.3. Comprehensive Environmental Assessment Framework --
13.2. Evaluation of Nanotechnologies --
13.2.1. Development and Production --
13.2.2. Self-decontaminating Surface Use --
13.2.3. Heating, Ventilation, and Air Conditioning (HVAC) Systems --
13.2.4. Coatings and Paints --
13.2.5. Disposal and Recycling --
13.2.6. Data Gaps and Uncertainty --
13.3. CEA Conceptual Model to Identify Data Needs --
13.3.1. Exposure Scenario Characterization and Analysis --
13.3.2. Surface Analysis of Intact SDS --
13.3.3. Analysis of Particles Released During Laminar Flow --
13.3.4. Analysis of Particles Expected During Abrasion or Sanding of the Self-decontaminating Surface --
13.4. Toxicity of Milled Surface Materials --
13.4.1. Background Information Supporting Toxicity Data Gaps in Conceptual Model --
13.4.2. Nanocomposite Particulate Size and Dispersion in Alveolar Fluid --
13.4.3. Nanoparticle Settling in Alveolar Fluid --
13.4.4. SDS Dissolution in Alveolar Fluid --
13.4.5. Toxicity of SDS Particles --
13.5. Conclusions --
13.5.1. General Conclusions --
13.5.2. SDS Airborne Exposure: a Conservative Worst-case Scenario --
13.5.3. Summary of Findings --
13.5.4. Conclusions on the Use of CEA --
Acknowledgements --
References.
Series Title: RSC nanoscience & nanotechnology, 25.
Responsibility: edited by Tomasz Puzyn, Jerzy Leszczynski.

Abstract:

This book is the first to provide a comprehensive review of recent progress and challenges in the risk assessment of nanomaterials by empirical and computational techniques.  Read more...

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