Green Processes, Volume 9 E-Book

• Herausgeber: Wiley-VCH
• Kategorie: Wissenschaft und neue Technologien
• Serie: Handbook of Green Chemistry
• Sprache: Englisch

Seitenzahl: 1000

Veröffentlichungsjahr: 2014

Beschreibung

The shift towards being as environmentally-friendly as possible has resulted in the need for this important reference on the topic of designing safer chemicals. Edited by the leading international experts in the field, this volume covers such topics as toxicity, reducing hazards and biochemical pesticides.
An essential resource for anyone wishing to gain an understanding of the world of green chemistry, as well as for chemists, environmental agencies and chemical engineers.

Leseprobe

CONTENTS

Cover

Related Titles

Title Page

Copyright

About the Editors

List of Contributors

Preface

Chapter 1: The Design of Safer Chemicals: Past, Present, and Future Perspectives

1.1 Evolution of the Concept

1.2 Characteristics of a “Safer Chemical”

1.3 The Future of the Concept

1.4 Disclaimer

References

Chapter 2: Differential Toxicity Characterization of Green Alternative Chemicals

2.1 Introduction

2.2 Chemical Properties Related to Differential Toxicity

2.3 Modeling Chemical Clearance – Metabolism and Excretion

2.4 Predicting Differential Inherent Molecular Toxicity

2.5 Integrating In Vitro Data to Model Toxicity Potential

2.6 Databases Relevant for Toxicity Characterization

2.7 Example of Differential Toxicity Analysis

2.8 Conclusion

2.9 Disclaimer

References

Chapter 3: Understanding Mechanisms of Metabolic Transformations as a Tool for Designing Safer Chemicals

3.1 Introduction

3.2 The Role of Metabolism in Producing Toxic Metabolites

3.3 Mechanisms by Which Chemicals Produce Toxicity

3.4 Conclusion

References

Chapter 4: Structural and Toxic Mechanism-Based Approaches to Designing Safer Chemicals

4.1 Toxicophores

4.2 Designing Safer Electrophilic Substances

4.3 Structure–Activity Relationships

4.4 Quantitative Structure–Activity Relationships (QSARs)

4.5 Isosteric Substitution as a Strategy for the Design of Safer Chemicals

4.6 Conclusion

4.7 Disclaimer

References

Chapter 5: Informing Substitution to Safer Alternatives

5.1 Design for Environment Approaches to Risk Reduction: Identifying and Encouraging the Use of Safer Chemistry

5.2 Assessment of Safer Chemical Alternatives: Enabling Scientific, Technological, and Commercial Development

5.3 Informed Substitution

5.4 Examples that Illustrate Informed Substitution

5.5 Conclusion

5.6 Disclaimer

References

Chapter 6: Design of Safer Chemicals – Ionic Liquids

6.1 Introduction

6.2 Environmental Considerations

6.3 Ionic Liquids – a Historical Perspective

6.4 From Ionic Liquid Stability to Biodegradability

6.5 Conclusion

References

Chapter 7: Designing Safer Organocatalysts – What Lessons Can Be Learned When the Rebirth of an Old Research Area Coincides with the Advent of Green Chemistry?

7.1 Introduction

7.2 A Brief History of Organocatalysis

7.3 Catalysts from the Chiral Pool

7.4 “Rules of Thumb” for Small Molecule Biodegradability Applied to Organocatalysts

7.5 Cinchona Alkaloids – Natural Products as a Source of Organocatalysts: Appendix 7.A [91,92,94–96,108–120]

7.6 Proline, the Most Extensively Studied Organocatalyst: Appendix 7.B [40, 54, 58d, 97–99, 103–107, 124–174]

7.7 Process of Catalyst Development

7.8 Analogs of Nornicotine – an Aldol Catalyst Exemplifying “Natural” Toxicity

7.9 Pharmaceutically Derived Organocatalysts and the Role of Cocatalysts

7.10 Conclusion

7.11 Summary

References

Chapter 8: Life-Cycle Concepts for Sustainable Use of Engineered Nanomaterials in Nanoproducts

8.1 Introduction

8.2 Life-Cycle Perspectives in Green Nanotechnologies

8.3 Release of Nanomaterials from Products

8.4 Exposure Modeling of Nanomaterials in the Environment

8.5 Designing Safe Nanomaterials

8.6 Conclusion

References

Chapter 9: Drugs

9.1 Introduction

9.2 Pharmaceuticals – What They Are

9.3 Pharmaceuticals in the Environment – Sources, Fate, and Effects

9.4 Risk Management

9.5 Designing Environmentally Safe Drugs

9.6 Conclusion

References

Chapter 10: Greener Chelating Agents

10.1 Introduction

10.2 Chelants

10.3 Common Chelants

10.4 Issues with Current Chelants

10.5 Green Design Part 1 – Search for Biodegradable Chelants

10.6 Comparing Chelating Agents

10.7 Six Steps to Greener Design

10.8 Case Study – Six Steps to Greener Chelants for Laundry

10.9 Conclusion

10.10 Abbreviations

References

Chapter 11: Improvements to the Environmental Performance of Synthetic-Based Drilling Muds

11.1 Introduction

11.2 Drilling Mud Composition

11.3 Characteristics and Biodegradability of SBFs

11.4 Case Study: Improvements in the Environmental Performance of Synthetic-Based Drilling Muds

11.5 Conclusion

References

Chapter 12: Biochemical Pesticides: Green Chemistry Designs by Nature

12.1 Introduction

12.2 The Historical Path to Safer Pesticides

12.3 Reduced-Risk Conventional Pesticides

12.4 The Biopesticide Alternative: an Overview

12.5 Biochemical Pesticides

12.6 Are Biochemical Pesticides the Wave of the Future?

12.7 Conclusion

12.8 Disclaimer

References

Chapter 13: Property-Based Approaches to Design Rules for Reduced Toxicity

13.1 Possible Approaches to Systematic Design Guidelines for Reduced Toxicity

13.2 Analogy with Medicinal Chemistry

13.3 Do Chemicals with Similar Toxicity Profiles Have Similar Physical/Chemical Properties?

13.4 Proposed Design Guidelines for Reduced Human Toxicity

13.5 Using Property Guidelines to Design for Reducing Acute Aquatic Toxicity

13.6 Predicting the Physicochemical Properties and Attributes Needed for Developing Design Rules

13.7 Conclusion

References

Chapter 14: Reducing Carcinogenicity and Mutagenicity Through Mechanism-Based Molecular Design of Chemicals

14.1 Introduction

14.2 Mechanisms of Chemical Carcinogenesis and Structure–Activity Relationship (SAR)

14.3 General Molecular Parameters Affecting the Carcinogenic and Mutagenic Potential of Chemicals

14.4 Specific Structural Criteria of Different Classes of Chemical Carcinogens and Mutagens

14.5 Molecular Design of Chemicals of Low Carcinogenic and Mutagenic Potential

14.6 Conclusion

14.7 Disclaimer

References

Chapter 15: Reducing Ecotoxicity

15.1 Introduction to Key Aspects of Ecotoxicology

15.2 Environmental Fate and Pathways of Exposure to Chemicals in the Environment

15.3 Mechanisms of Toxic Action

15.4 Examples of Methods That Can Be Used in Designing Chemicals with Reduced Ecological Risks

15.5 Overview, Conclusions, and the Path Forward

References

Chapter 16: Designing for Non-Persistence

16.1 Introduction

16.2 Finding Experimental Data

16.3 Predicting Biodegradation from Chemical Structure

16.4 Predicting Chemical Hydrolysis

16.5 Predicting Atmospheric Degradation by Oxidation and Photolysis

16.6 Designing for Biodegradation I: Musk Fragrances Case Study

16.7 Designing for Biodegradation II: Biocides Case Study

16.8 Designing for Abiotic Degradation: Case Studies for Hydrolysis and Atmospheric Degradation

16.9 Conclusion

16.10 Disclaimer

Abbreviations

References

Chapter 17: Reducing Physical Hazards: Encouraging Inherently Safer Production

17.1 Introduction

17.2 Factors Affecting the Safety of a Production System [1]

17.3 Chemical Safety and Accident Prevention: Inherent Safety and Inherently Safer Production

17.4 Incentives, Barriers, and Opportunities for the Adoption of Inherently Safer Technology

17.5 Elements of an Inherently Safer Production Approach [2, 3]

17.6 A Methodology for Inherently Safer Production

References

Chapter 18: Interaction of Chemicals with the Endocrine System

18.1 Interaction with the Endocrine System

18.2 Estrogens

18.3 Androgens

18.4 Hypothalamic-Pituitary-Thyroid (HPT) Axis

18.5 Endocrine Disruptor Data Development Efforts

18.6 Research Needs and Future

References

Index

End User License Agreement

List of Tables

Table 2.1

Table 2.2

Table 2.3

Table 2.4

Table 2.5

Table 3.1

Table 3.2

Table 3.3

Table 4.1

Table 4.2

Table 5.1

Table 5.2

Table 5.3

Table 5.4

Table 5.5

Table 6.1

Table 6.2

Table 6.3

Table 7.1

Table 7.2

Table 7.3

Table 7.4

Table 7.5

Table 8.1

Table 8.2

Table 8.3

Table 8.4

Table 9.1

Table 9.2

Table 9.3

Table 10.1

Table 10.2

Table 10.3

Table 10.4

Table 10.5

Table 10.6

Table 10.7

Table 11.1

Table 11.2

Table 11.3

Table 12.1

Table 12.2

Table 12.3

Table 13.1

Table 13.2

Table 13.3

Table 13.4

Table 14.1

Table 14.2

Table 14.3

Table 14.4

Table 14.5

Table 14.6

Table 14.7

Table 14.8

Table 14.9

Table 14.10

Table 14.11

Table 14.12

Table 14.13

Table 14.14

Table 14.15

Table 14.16

Table 14.17

Table 15.1

Table 15.2

Table 15.3

Table 15.4

Table 16.1

Table 16.2

Table 16.3

Table 16.4

Table 16.5

Table 18.1

Table 18.2

Table 18.3

List of Illustrations

Figure 1.1

Figure 1.2

Scheme 3.1

Scheme 3.2

Scheme 3.3

Scheme 3.4

Scheme 3.5

Scheme 3.6

Scheme 3.7

Scheme 3.8

Scheme 3.9

Scheme 3.10

Scheme 3.11

Scheme 4.1

Scheme 4.2

Scheme 4.3

Figure 4.1

Figure 4.2

Figure 4.3

Figure 4.4

Figure 4.5

Scheme 4.4

Figure 4.6

Figure 5.1

Figure 5.2

Figure 5.3

Scheme 5.1

Scheme 5.2

Scheme 5.3

Scheme 5.4

Scheme 5.5

Scheme 5.6

Scheme 5.7

Figure 6.1

Figure 6.2

Figure 6.3

Figure 6.4

Figure 6.5

Figure 6.6

Figure 6.7

Figure 6.8

Figure 6.9

Figure 6.10

Figure 6.11

Figure 6.12

Figure 6.13

Figure 7.1

Figure 7.2

Figure 7.3

Figure 7.4

Figure 7.5

Figure 7.6

Figure 7.7

Figure 7.8

Figure 7.9

Figure 7.10

Figure 7.11

Figure 7.12

Figure 7.13

Figure 7.14

Figure 7.15

Figure 8.1

Figure 8.2

Figure 8.3

Figure 8.4

Figure 8.5

Figure 8.6

Figure 9.1

Figure 9.2

Figure 9.3

Figure 9.4

Figure 9.5

Figure 9.6

Figure 9.7

Figure 9.8

Figure 9.9

Figure 10.1

Figure 10.2

Figure 10.3

Figure 10.4

Figure 10.5

Figure 10.6

Figure 10.7

Figure 10.8

Figure 10.9

Figure 10.10

Figure 10.11

Figure 11.1

Figure 11.2

Figure 11.3

Figure 11.4

Figure 11.5

Figure 12.1

Figure 12.2

Figure 12.3

Figure 12.4

Figure 12.5

Figure 12.6

Figure 12.7

Scheme 13.1

Scheme 13.2

Scheme 13.3

Scheme 13.4

Figure 13.1

Figure 13.2

Figure 13.3

Figure 13.4

Figure 13.5

Figure 13.6

Figure 13.7

Figure 13.8

Figure 13.9

Figure 14.1

Figure 14.2

Figure 14.3

Figure 14.4

Figure 14.5

Figure 14.6

Figure 14.7

Figure 14.8

Figure 14.9

Figure 14.10

Figure 14.11

Figure 14.12

Figure 14.13

Figure 14.14

Figure 14.15

Figure 14.16

Figure 14.17

Figure 14.18

Figure 14.19

Figure 14.20

Figure 14.21

Figure 14.22

Figure 14.23

Figure 14.24

Figure 15.1

Figure 15.2

Figure 15.3

Figure 15.4

Figure 15.5

Figure 15.6

Figure 15.7

Figure 15.8

Figure 15.9

Figure 16.1

Figure 16.2

Figure 16.3

Figure 16.4

Figure 16.5

Figure 16.6

Figure 16.7

Figure 16.8

Figure 17.1

Figure 18.1

Figure 18.2

Figure 18.3

Figure 18.4

Figure 18.5

Figure 18.6

Figure 18.7

Figure 18.8

Figure 18.9

Figure 18.10

Figure 18.11

Figure 18.12

Guide

Cover

Table of Contents

Preface

Chapter 1

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Handbook of Green Chemistry

Volume 9Designing Safer Chemicals

Edited by

Robert Boethling and Adelina Voutchkova

All books published by Wiley-VCH are carefully produced. Nevertheless, authors, editors, and publisher do not warrant the information contained in these books, including this book, to be free of errors. Readers are advised to keep in mind that statements, data, illustrations, procedural details or other items may inadvertently be inaccurate.

Library of Congress Card No.: applied for

British Library Cataloguing-in-Publication Data

A catalogue record for this book is available from the British Library.

Bibliographic information published by the Deutsche Nationalbibliothek

The Deutsche Nationalbibliothek lists this publication in the Deutsche Nationalbibliografie; detailed bibliographic data are available on the Internet at http://dnb.d-nb.de.

© 2012 Wiley-VCH Verlag & Co. KGaA, Boschstr. 12, 69469 Weinheim, Germany

All rights reserved (including those of translation into other languages). No part of this book may be reproduced in any form – by photoprinting, microfilm, or any other means – nor transmitted or translated into a machine language without written permission from the publishers. Registered names, trademarks, etc. used in this book, even when not specifically marked as such, are not to be considered unprotected by law.

Print ISBN: 978-3-527-32639-6

About the Editors

Series Editor

Paul T. Anastas joined Yale University as Professor and serves as the Director of the Center for Green Chemistry and Green Engineering there. From 2004–2006, Paul was the Director of the Green Chemistry Institute in Washington, D.C. Until June 2004 he served as Assistant Director for Environment at the White House Office of Science and Technology Policy where his responsibilities included a wide range of environmental science issues including furthering international public-private cooperation in areas of Science for Sustainability such as Green Chemistry. In 1991, he established the industry-government-university partnership Green Chemistry Program, which was expanded to include basic research, and the Presidential Green Chemistry Challenge Awards. He has published and edited several books in the field of Green Chemistry and developed the 12 Principles of Green Chemistry.

Volume Editors

Robert S. Boethling has been at the US Environmental Protection Agency headquarters in Washington, DC, Office of Pollution Prevention and Toxics (OPPT) since 1980. After earning his PhD degree in microbiology at UCLA (1976) he spent 2 years in Martin Alexander's soil microbiology lab at Cornell University, and came to EPA as it began its implementation of the Toxic Substances Control Act (TSCA). For many years he led environmental fate review for new chemical (Premanufacture Notice) substances under TSCA, the program from which predictive capabilities, tools and software in environmental chemistry emerged starting in the 1980s. He was a principal contributor in the development of several widely used computer programs, notably EPI Suite, the PBT Profiler, and the BIOWIN biodegradability estimation program. He is the recipient of many EPA medals for distinguished service and several EPA Science and Technology Achievement Awards (STAA), including awards for review of new chemical substances under TSCA and the Handbook of Property Estimation Methods for Chemicals: Environmental Health Sciences (Lewis/CRC, 2000, with Don Mackay).

Adelina Voutchkova is an Assistant Professor at the Department of Chemistry at the George Washington University. She received her Ph.D. from Yale University and subsequently joined the Center for Green Chemistry and Green Engineering at Yale as a research associate. Dr. Voutchkova's current research interests span both facets of green chemistry - the design of tools that chemists can apply to the rational design safer industrial chemicals, and the development of greener metal-catalyzed organic transformations.

List of Contributors

Paul Anastas

Yale University

Department of Chemistry

225 Prospect Street

New Haven, CT 06520

USA

Fred Arnold

U.S. Environmental Protection Agency

Office of Pollution Prevention and Toxics

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Nicholas A. Ashford

Massachusetts Institute of Technology

Technology and Law Program

77 Mass Avenue, Room E40-239

Cambridge, MA 02139

USA

Charles Auer

Charles Auer & Associates, LLC

17116 Campbell Farm Road

Poolesville, MD 20837

USA

Sajida Bakhtyar

Curtin University

Department of Environment and Agriculture

Kent Street

Perth, WA 6845

Australia

Ian Beadham

Dublin City University

School of Chemical Sciences

Collins Avenue

Dublin 9

Ireland

Robert S. Boethling

U.S. Environmental Protection Agency

Office of Pollution Prevention and Toxics

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Mary Cushmac (Retired)

U.S. Environmental Protection Agency

Design for the Environment Program

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Clive Davies

U.S. Environmental Protection Agency

Design for the Environment Program

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Stephen C. DeVito

U.S. Environmental Protection Agency

Office of Environmental Information

Toxics Release Inventory Program

1200 Pennsylvania Avenue NW

Washington, DC 20004

USA

David DiFiore

U.S. Environmental Protection Agency

Design for the Environment Program

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Nicholas J. Dixon

Innospec Ltd.

Oil Sites Road

Ellesmere Port, Cheshire CH65 4EY

UK

Marthe Monique Gagnon

Curtin University

Department of Environment and Agriculture

Kent Street

Perth, WA 6845

Australia

Nicholas Gathergood

Dublin City University

School of Chemical Sciences

Collins Avenue

Dublin 9

Ireland

Fadri Gottschalk

EMPA – Swiss Federal Laboratories for Materials Science and Technology

Technology and Society Laboratory

Lerchenfeldstrasse 5

9014 St. Gallen

Switzerland

Kelly Grant (Former AAAS Science and Technology Policy Fellow)

U.S. Environmental Protection Agency

Design for the Environment Program

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Monika Gurbisz

Dublin City University

School of Chemical Sciences

Collins Avenue

Dublin 9

Ireland

Mark Hanson

University of Manitoba

Department of Environment and Geography

Winnipeg, MB R3T 2N2

Canada

Katherine Hart

U.S. Environmental Protection Agency

Design for the Environment Program

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Carol Hetfield

U.S. Environmental Protection Agency

Office of Pollution Prevention and Toxics

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Philip H. Howard

SRC, Inc.

7502 Round Pond Road

North Syracuse, NY 13212

USA

Russell S. Jones

U.S. Environmental Protection Agency

Biopesticides and Pollution Prevention Division

Office of Pesticide Programs

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Richard Judson

U.S. Environmental Protection Agency

National Center for Computational Toxicology

109 T.W. Alexander Drive

Research Triangle Park, NC 27711

USA

Jakub Kostal

Yale University

Department of Chemistry

225 Prospect Street

New Haven, CT 06520

USA

Klaus Kümmerer

Leuphana University Lüneburg

Institute of Sustainable and

Environmental Chemistry

Scharnhorststraße 1

21335 Lüneburg

Germany

David Y. Lai

U.S. Environmental Protection Agency

Office of Pollution Prevention and Toxics

Risk Assessment Division

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Emma Lavoie

U.S. Environmental Protection Agency

Design for the Environment Program

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Chuantung Lin

U.S. Environmental Protection Agency

Office of Pollution Prevention and Toxics

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Meghan Marshall (Former Student Career Experience Program Intern)

U.S. Environmental Protection Agency

Design for the Environment Program

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Michael McDavit

U.S. Environmental Protection Agency

Biopesticides and Pollution Prevention Division

Office of Pesticide Programs

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Laura Morlacci

SRC, Inc.

2451 Crystal Drive, Suite 475

Arlington, VA 22202

USA

Nicole C. Mueller

EMPA – Swiss Federal Laboratories for Materials Science and Technology

Technology and Society Laboratory

Lerchenfeldstrasse 5

9014 St. Gallen

Switzerland

John L. Nelson

Eastern Michigan University

Chemistry Department

Ypsilanti, MI 48197

USA

Bernd Nowack

EMPA – Swiss Federal Laboratories for Materials Science and Technology

Technology and Society Laboratory

Lerchenfeldstrasse 5

9014 St. Gallen

Switzerland

Thomas G. Osimitz

Science Strategies, LLC

Citizens Commonwealth Center

300 Preston Ave

Charlottesville, VA 22902

USA

Keith R Solomon

University of Guelph

Centre for Toxicology and School of Environmental Sciences

2120 Bovey Building

Gordon Street

Guelph, ON N1G 2W1

Canada

Claudia Som

EMPA – Swiss Federal Laboratories for Materials Science and Technology

Technology and Society Laboratory

Lerchenfeldstrasse 5

9014 St. Gallen

Switzerland

Elizabeth Sommer

U.S. Environmental Protection Agency

Design for the Environment Program

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Kathleen Vokes

U.S. Environmental Protection Agency

Office of Air and Radiation

Office of Atmospheric Programs

Climate Protection Partnership Division

ENERGY STAR Labeling Branch

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Adelina Voutchkova

Yale University

Department of Chemistry

225 Prospect Street

New Haven, CT 06520

USA

Melanie Vrabel

U.S. Environmental Protection Agency

Design for the Environment Program

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Yin-tak Woo

U.S. Environmental Protection Agency

Office of Pollution Prevention and Toxics

Risk Assessment Division

1200 Pennsylvania Avenue NW

Washington, DC 20460

USA

Preface

Design is a statement of human intention. You can't design by accident. It has to be a conscious decision. To make the design decisions you need considerations; you need criteria. If you want to design molecules for reduced hazard, those criteria need to be based on an understanding of the molecular basis of hazard. Fortunately, there are data from the world of molecular toxicology that provide us with insights for the foundations for our problems and concerns around chemicals. At some level, the only reason to deeply understand a problem is to use that understanding to inform and empower the solution to the problem. That is what this volume of Designing Safer Chemicals is about; solving (and avoiding) problems.