Chemical Toxicity Prediction

Author: Mark T. D. Cronin

Publisher: Royal Society of Chemistry

ISBN: 9781849733847

Category: Science

Page: 207

View: 165

The aim of this book is to provide the scientific background to using the formation of chemical categories, or groups, of molecules to allow for read-across i.e. the prediction of toxicity from chemical structure. It covers the scientific basis for this approach to toxicity prediction including the methods to group compounds (structural analogues and / or similarity, mechanism of action) and the tools to achieve this. The approaches to perform read-across within a chemical category are also described. The book will provide concise practical guidance for those wishing to apply these methods (in risk / hazard assessment) and will be illustrated with case studies. Chemical Toxicity Prediction is the first book that addresses the concept of category formation and read-across for toxicity prediction specifically. This topic has really taken off in the past few years due to concerns over dealing with the REACH legislation and also due to the availability of the OECD (Q)SAR Toolbox. Much (lengthy and complex) guidance is available on category formation e.g. from the OECD and, to a lesser extent, the European Chemicals Agency but there is no one single source of information that covers all techniques in a concise user-friendly format. There is a real need for this information as in silico toxicology has come to the fore in recent years, primarily as a result of the EU REACH legislation, but also due to many other drivers e.g. reduction of animal testing, Cosmetics regulation. Category formation is seen as the only practical approach to make rational and transparent predictions for complex (human) toxicological endpoints. The book covers all the areas required to create a robust category and perform read-across.
Predicting Chemical Toxicity and Fate

Author: Mark T.D. Cronin

Publisher: CRC Press

ISBN: 0203642627

Category: Science

Page: 474

View: 949

Quantitative Structure-Activity Relationships (QSARs) are increasingly used to predict the harmful effects of chemicals to humans and the environment. The increased use of these methods in a variety of areas (academic, industrial, regulatory) results from a realization that very little toxicological or fate data is available on the vast amount of chemicals to which humans and the environment are exposed. Predicting Chemical Toxicity and Fate provides a comprehensive explanation of the state-of-the-art methods that are available to predict the effects of chemicals on humans and the environment. It describes the use of predictive methods to estimate the physiochemical properties, biological activities, and fate of chemicals. The methods described may be used to predict the properties of drugs before their development, and to predict the environmental effects of chemicals. These methods also reduce the cost of product development and the need for animal testing. This book fills an obvious need by providing a comprehensive explanation of these prediction methods. It is a practical book that illustrates the use of these techniques in real life scenarios. This book will demystify QSARs for those students unsure of them, and professionals in environmental toxicology and chemistry will find this a useful reference in their everyday working lives.
In Silico Toxicology

Author: Mark T. D. Cronin

Publisher: Royal Society of Chemistry

ISBN: 9781849730044

Category: Medical

Page: 689

View: 628

In silico methods to predict toxicity are becoming increasingly important, particularly in light of European legislation such as Reach and the Cosmetics Regulation. They are also being used extensively worldwide e.g. in the USA, Canada, Japan and Australia. The objective of In Silico Toxicology: Principles and Applications is to enable the reader to develop new, and use existing, in silico methods to predict the toxicity and fate of chemicals. It develops the theme in a logical sequence leading the use through the retrieval, and assessment of quality, of toxicological data and information; the calculation of descriptors and properties; the basis of statistical techniques for quantitative structure-activity relationships (QSARS); the interpretation and validation of models for regulatory use; the mechanistic basis to modelling; as well as chemical grouping approaches and application of the models for risk assessment. The book also addresses other aspects of in silico toxicology including how to predict both external and internal exposure and the role of in silico approaches in integrated testing strategies. The contributions from recognised leaders in each of these areas include evidence of the use and applicability of approaches using real world case studies concerning both environmental and human health effects. The book is relevant to toxicologists and modellers using in silico toxicological approaches to perform risk assessment for regulatory purposes and product development. Series Editors: D Anderson, University of Bradford, Uk MD Waters, ILS, N Carolina, USA TC Marrs, Edentox Associates, Kent, UK The field of toxicological research is continually expanding and diversifying driven by the need to understand the human and ecological risks of exposure to chemicals and other toxicants. This series is devoted to coverage of modern toxicology and assessment of risk and is responding to the resurgence in interest in the of scientific investigation.
Machine Learning in Chemical Safety and Health

Author: Qingsheng Wang

Publisher: John Wiley & Sons

ISBN: 9781119817482

Category: Technology & Engineering

Page: 324

View: 108

Introduces Machine Learning Techniques and Tools and Provides Guidance on How to Implement Machine Learning Into Chemical Safety and Health-related Model Development There is a growing interest in the application of machine learning algorithms in chemical safety and health-related model development, with applications in areas including property and toxicity prediction, consequence prediction, and fault detection. This book is the first to review the current status of machine learning implementation in chemical safety and health research and to provide guidance for implementing machine learning techniques and algorithms into chemical safety and health research. Written by an international team of authors and edited by renowned experts in the areas of process safety and occupational and environmental health, sample topics covered within the work include: An introduction to the fundamentals of machine learning, including regression, classification and cross-validation, and an overview of software and tools Detailed reviews of various applications in the areas of chemical safety and health, including flammability prediction, consequence prediction, asset integrity management, predictive nanotoxicity and environmental exposure assessment, and more Perspective on the possible future development of this field Machine Learning in Chemical Safety and Health serves as an essential guide on both the fundamentals and applications of machine learning for industry professionals and researchers in the fields of process safety, chemical safety, occupational and environmental health, and industrial hygiene.
Big Data in Predictive Toxicology

Author: Daniel Neagu

Publisher: Issues in Toxicology

ISBN: 1782622985

Category: Big data

Page: 394

View: 733

The rate at which toxicological data is generated is continually becoming more rapid and the volume of data generated is growing dramatically. This is due in part to advances in software solutions and cheminformatics approaches which increase the availability of open data from chemical, biological and toxicological and high throughput screening resources. However, the amplified pace and capacity of data generation achieved by these novel techniques presents challenges for organising and analysing data output. Big Data in Predictive Toxicology discusses these challenges as well as the opportunities of new techniques encountered in data science. It addresses the nature of toxicological big data, their storage, analysis and interpretation. It also details how these data can be applied in toxicity prediction, modelling and risk assessment. This title is of particular relevance to researchers and postgraduates working and studying in the fields of computational methods, applied and physical chemistry, cheminformatics, biological sciences, predictive toxicology and safety and hazard assessment.
A Guide to Practical Toxicology

Author: David Woolley

Publisher: CRC Press

ISBN: 9781420043150

Category: Medical

Page: 472

View: 685

This practical, user-friendly, and informative text surveys basic principles of toxicology. It is an invaluable guide to evaluating toxicity and related data, approaching toxicity testing and interpretation, and understanding the concepts of hazard prediction and risk assessment and management. A Guide to Practical Toxicology: examines how to evaluate various groups of chemicals—pharmaceuticals, cosmetics, and agrochemicals provides insights on toxicity determination, normality and naturality, prediction, and regulation Two all-new chapters cover: safety pharmacology evaluation of different chemical classes
Practical Toxicology

Author: David Woolley

Publisher: CRC Press

ISBN: 9781498709323

Category: Medical

Page: 778

View: 173

Practical Toxicology: Evaluation, Prediction, and Risk, Third Edition shows how to conduct a program of safety evaluation and testing and then to interpret and apply the resulting data and information in the real world, beginning with the basic concepts in toxicology and progressing to the interpretation of the resulting data. Revised and updated chapters on risk assessment guide the reader to setting the foundations necessary for submission to regulatory authorities. In addition, a new chapter in the book reviews the errors in toxicology, mistakes, misuse, mismanagement, and misunderstanding with a view to avoiding these in the future. New Chapters in the Third Edition: Toxicology in silico Errors in Toxicology Safety Assessment of Extractables and Leachables. This new edition follows a practical sequence from introducing the basics of toxicology (including the vital concept of normality in controls) to describing a test program and then interpreting the data and translating that to risk assessment that can be used in a number of real world situations where safety and secure risk assessment are essential. Although written primarily from the perspective of pharmaceutical development, the test designs and toxicological problems encountered in that field are entirely relevant to those with other classes of chemicals, the only difference being the regulatory context. Toxicology is an international discipline and the book has been written to take into account some of the differences in regulatory nuance between the main regions of the world. Completely revised and written in an easily accessible style, the text address several audiences—from students and post-graduates coming to the subject for the first time to established professionals who find themselves needing to learn about toxicology, toxicity testing, interpretation of the results, and risk assessment. It is intended primarily as a textbook, with case studies and information on where to go to ask questions, but can also be used as a practical reference book. It covers all the basics of toxicology and the main aspects of safety evaluation testing and risk assessment while reviewing critically the current state of the discipline. It also provides a foundation for those seeking registration or certification.
Prediction of the Environmental Fate of Chemicals

Author: Y. Samiullah

Publisher: Springer

ISBN: 9401074925

Category: Science

Page: 285

View: 825

Concern over the effects of chemicals in the environment has been increasing for many years. Environmental contamination by DDT, Aldrin, Dieldrin, mercury, PCBs, organotins and many other sub stances are all part of the public consciousness and have led to widespread attention to this topic. Some of the concerns have arisen because human health has been affected when contaminants have been consumed via the food chain-for instance in the case of 'Minimata disease' in Japan. In other cases, direct effects on other components of ecosystems have given cause for alarm. The toxic effects which any chemical can cause are a function of exposure and innate toxicity, i.e. of the ability to reach in sufficient quantity a site where a biological process can be disrupted and of the tendency to cause disruption when it gets there. The processes by which chemicals reach sites of toxic action are the subject of this book, and are a fundamental consideration in ecotoxi cology. When a chemical enters the environment e.g. via a spillage or in an effluent, it is potentially subject to a wide variety of processes which may eliminate it from the environment completely, modify it into a more or less harmful substance, or transfer it to another part of the environment. The processes involved are complex and highly variable, but it is essential to increase our understanding of them.
Knowledge-based Expert Systems in Chemistry

Author: Philip Judson

Publisher: Royal Society of Chemistry

ISBN: 9780854041602

Category: Computers

Page: 223

View: 140

This book is about the development of knowledge-based, and related, expert systems in chemistry and toxicology. It shows how computers can work with qualitative information where precise numerical methods are not satisfactory. As well as explaining to a reader with a knowledge of chemistry how the computer programs work, the book provides insights into how personal and political factors influence scientific progress. It provides an understanding of how predictions and judgements are being made without depending on numerical methods. It provides an excellent introduction to an exciting area of computing in chemistry which is rapidly gaining importance and will be of interest to students of all levels, scientists and academics affiliated to or working in this area.
Chemistry for Toxicity Testing

Author: C.W. Jameson

Publisher: Butterworth-Heinemann

ISBN: 9781483191829

Category: Medical

Page: 246

View: 120

Chemistry for Toxicity Testing presents the chemical requirements for external toxicity studies. This book is organized into four parts encompassing 18 chapters that discuss the basic chemistry considerations for toxicity testing program. It also describes the structure-activity prediction of the carcinogenicity of chemicals and the development of methods for mixing chemicals in rodent feed. Some of the topics covered in the book are the formulations of insoluble and immiscible test agents in liquid medium for toxicity testing; problems of testing commercial-grade chemicals; analysis of dosed feed samples; determination of chemical and vehicle mixtures stability; and the toxicity of inhaled chemicals. Other parts explore the methods for generation of test atmosphere and the monitoring of vapor concentration in test atmosphere. An evaluation of dosage analysis data from a problem-solving point of view is provided. The discussion then shifts to the effects of good laboratory practices on chemistry requirements for toxicity testing. The final part is devoted to the monitoring of aerosol chemicals inhalation in chambers. The book can provide useful information to chemists, toxicologists, students, and researchers.