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Quantitative structure-activity relationships (QSARs) represent predictive models derived from the application of statistical tools correlating biological activity or other properties of chemicals with descriptors representative of molecular structure and/or property. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment discusses recent advancements in the field of QSARs with special reference to their application in drug development, predictive toxicology, and chemical risk analysis. Focusing on emerging research in the field, this book is an ideal reference source for industry professionals, students, and academicians in the fields of medicinal chemistry and toxicology.
Ignition of upholstered furniture by small open flames from matches, cigarette lighters, and candles is one of the leading causes of residential-fire deaths in the United States. These fires accounted for about 16% of civilian fire deaths in 1996. On average, each year since 1990, about 90 deaths (primarily of children), 440 injuries, and property losses amounting to 50 million dollars have resulted from fires caused by the ignition of upholstered furniture by small open flames. Certain commercial seating products (such as aircraft and bus seats) are subject to flammability standards and sometimes incorporate FR-treated upholstery cover materials, but there is no federal-government requirement for residential upholstered furniture, and it is generally not treated with FR chemicals. It is estimated that less than 0.2% of all U.S. residential upholstery fabric is treated with flame-retardant (FR) chemicals. The Consumer Product Safety Act of 1972 created the U.S. Consumer Product Safety Commission (CPSC) as an independent federal regulatory agency whose mission is to protect the public from unreasonable risks of injury and death associated with consumer products. CPSC also administers the Flammable Fabrics Act, under which it regulates flammability hazards and the Federal Hazardous Substances Act (FHSA), which regulates hazardous substances including chemicals. In 1993, the National Association of State Fire Marshals petitioned CPSC to issue a performance-based flammability standard for upholstered furniture to reduce the risk of residential fires. The Commission granted that portion of the petition relating to small open flame ignition risks. In response to concerns regarding the safety of FR chemicals, Congress, in the fiscal year 1999 appropriations report for CPSC, requested that the National Research Council conduct an independent study of the health risks to consumers posed by exposure to FR chemicals that are likely to be used in residential upholstered furniture to meet a CPSC standard. The National Research Council assigned the project to the Committee on Toxicology (COT) of the Commission on Life Sciences' Board on Environmental Studies and Toxicology. COT convened the Subcommittee on Flame-Retardant Chemicals, which prepared this report. Subcommittee members were chosen for their recognized expertise in toxicology, pharmacology, epidemiology, chemistry, exposure assessment, risk assessment, and biostatistics. Toxicological Risks of Selected Flame-Retardant Chemicals is organized into 18 chapters and two appendices. Chapter 2 describes the risk assessment process used by the subcommittee in determining the risk associated with potential exposure to the various FR chemicals. Chapter 3 describes the method the subcommittee used to measure and estimate the intensity, frequency, extent, and duration of human exposure to FR chemicals. Chapters 4-19 provide the subcommittee's review and assessment of health risks posed by exposure to each of the 16 FR chemicals. Data gaps and research needs are provided at the end of these chapters.
Governments around the world are passing laws requiring industry to assess the toxicity of the chemicals and products they produce, but to do so while reducing, refining, or even replacing testing on animals. To meet these requirements, experimental toxicologists and risk assessors are adopting quantitative approaches and computer simulations to study the biological fate and effects of chemicals and drugs. In Quantitative Modeling in Toxicology leading experts outline the current state of knowledge on the modeling of dose, tissue interactions and tissue responses. Each chapter describes the mathematical foundation, parameter estimation, challenges and perspectives for development, along with the presentation of a modeling template. Additionally, tools and approaches for conducting uncertainty, sensitivity and variability analyses in these models are described. Topics covered include: the quantitative models of pharmacokinetics of individual chemicals and mixtures models for toxicant-target tissue interaction. models for cellular, organ, and organism responses. approaches, tools and challenges for model application and evaluation A website containing computer codes accompanies the book to help the reader reconstruct the models described and discussed in the various chapters. Quantitative Modeling in Toxicology serves as an essential reference source and tool box for risk assessors and researchers and students in toxicology, public health, pharmacology, and human toxicology interested in developing quantitative models for a better understanding of dose-response relationships.
This thorough book explores some of the most important methods and concepts affecting the quantitative analysis of the transport, targeting, and disposition of chemicals within cells, which in turn impact the macroscopic pharmacokinetics of chemical agents in the whole organism. The first half of the volume focuses on small organic molecules with drug-like characteristics, while the second half delves into the cellular pharmacokinetics of biologics and other macromolecules, including peptide therapeutics, cyclotides, antibodies, as well as nanoparticles, thus creating a comprehensive treatise that approaches cellular pharmacokinetics from the different perspectives of pharmaceutical scientists, chemical biologists, medicinal chemists, and protein engineers dealing with very different chemical agents spanning a wide range of sizes, physicochemical properties, and targeting mechanisms. Written for the Methods in Pharmacology and Toxicology series, chapters provide the kind of key detail and expert implementation advice that leads to excellent results in the lab. Synthetic biologists, biophysicists, and bioengineers are amongst the long list of scientists who could benefit from reading this book or from using it as a textbook. Authoritative and practical, Quantitative Analysis of Cellular Drug Transport, Disposition, and Delivery builds on a long history of drug development and the adding of quantitative methods at the cellular scale in order to inspire new approaches to drug development that are better able to take advantage of phenomena such as soluble-to-insoluble phase transitions or bispecific targeting, which could ultimately be exploited for the development of more effective drug delivery systems and therapeutic agents.
CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.
Founded on the paradox that all things are poisons and the difference between poison and remedy is quantity, the determination of safe dosage forms the base and focus of modern toxicology. In order to make a sound determination there must be a working knowledge of the biologic mechanisms involved and of the methods employed to define these mechanisms. While the vastness of the field and the rapid accumulation of data may preclude the possibility of absorbing and retaining more than a fraction of the available information, a solid understanding of the underlying principles is essential. Extensively revised and updated with four new chapters and an expanded glossary, this fifth edition of the classic text, Principles and Methods of Toxicology provides comprehensive coverage in a manageable and accessible format. New topics include 'toxicopanomics', plant and animal poisons, information resources, and non-animal testing alternatives. Emphasizing the cornerstones of toxicology-people differ, dose matters, and things change, the book begins with a review of the history of toxicology and followed by an explanation of basic toxicological principles, agents that cause toxicity, target organ toxicity, and toxicological testing methods including many of the test protocols required to meet regulatory needs worldwide. The book examines each method or procedure from the standpoint of technique and interpretation of data and discusses problems and pitfalls that may be associated with each. The addition of several new authors allow for a broader and more diverse treatment of the ever-changing and expanding field of toxicology. Maintaining the high-quality information and organizational framework that made the previous editions so successful, Principles and Methods of Toxicology, Fifth Edition continues to be a valuable resource for the advanced practitioner as well as the new disciple of toxicology.
This invaluable textbook, written by international experts, covers all the main elements of forensic toxicology and analytical toxicology techniques as well as the important parts of pharmacokinetics, drug metabolism, and pharmacology in general, with a particular focus on drugs of abuse.
Brandon/Hill Medical List selection of facts on toxicologic emergencies. Includes every type of poisoning and overdose, details on poisoning agents, and a complete diagnostic table. Topics covered: medicolegal and ethical issues, thyroid hormones, and more.
Hair Analysis in Clinical and Forensic Toxicology is an essential reference for toxicologists working with, and researching, hair analysis. The text presents a review of the most up-to-date analytical methods in toxicological hair analysis, along with state-of-the-art developments in the areas of hair physiology, sampling, and pre-treatments, as well as discussions of fundamental issues, applications, and results interpretation. Topics addressed include the diagnosis of chronic excessive alcohol drinking by means of ethyl glucuronide (EtG) and fatty acid ethyl esters (FAEE), the early detection of new psychoactive substances, including designer drugs, the development of novel approaches to screening tests based on mass spectrometry, and the detection of prenatal exposure to psychoactive substances from the analysis of newborn hair. - Unites an international team of leading experts to provide an update on the cutting-edge advances in the toxicological analysis of hair - Demonstrates toxicological techniques relating to a variety of scenarios and exposure types - Ideal resource for the further study of the psychoactive substances, drug-facilitated crimes, ecotoxicology, analytical toxicology, occupational toxicology, toxicity testing, and forensic toxicology - Includes detailed instructions for the collection, preparation, and handling of hair, and how to best interpret results