Author: Publisher:
ISBN: 9781071601501
Category :
Languages : en
Pages :
Book Description
Ecotoxicological QSARs
Author: QSAR and SPECTRAL-SAR in Computational Ecotoxicology
Author: Mihai V. PutzPublisher: CRC Press
ISBN: 1926895134
Category : Science
Languages : en
Pages : 244
Book Description
QSAR and SPECTRAL-SAR in Computational Ecotoxicology presents a collection of studies based on the epistemological bulk data-information-knowledge of the chemicals used in green chemistry. It assesses a specific model of pattern characterization of concerned active substances at the bio-, eco-, and pharmacologic levels through unitary formulation of the effector-receptor binding degree potential, including the logistic type by employing a computational algebraic quantitative structure-activity relationship (QSAR) model called SPECTRAL-SAR. It aims to minimize the residual recorded activities in the experiments that study the enzymic, ionic liquid, antagonists, and allosteric inhibition interactions. The book covers: The classic QSAR approach The new SPECTRAL-SAR approach How to draw SPECTRAL-SAR maps for predicting ecotoxicological mechanisms for a given series of toxicants and single or multi-species in an open system Biological activity as related to chemical reactivity through associate descriptors This book will be very useful in advanced courses on computational ecotoxicology, drug design and interaction, methods in quantum and computational chemistry, chemical molding, chemical bonding, and others.
Chemometrics and Cheminformatics in Aquatic Toxicology
Author: Kunal RoyPublisher: John Wiley & Sons
ISBN: 1119681596
Category : Science
Languages : de
Pages : 596
Book Description
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.
A Framework to Guide Selection of Chemical Alternatives
Author: National Research CouncilPublisher: National Academies Press
ISBN: 0309310164
Category : Science
Languages : en
Pages : 280
Book Description
Historically, regulations governing chemical use have often focused on widely used chemicals and acute human health effects of exposure to them, as well as their potential to cause cancer and other adverse health effects. As scientific knowledge has expanded there has been an increased awareness of the mechanisms through which chemicals may exert harmful effects on human health, as well as their effects on other species and ecosystems. Identification of high-priority chemicals and other chemicals of concern has prompted a growing number of state and local governments, as well as major companies, to take steps beyond existing hazardous chemical federal legislation. Interest in approaches and policies that ensure that any new substances substituted for chemicals of concern are assessed as carefully and thoroughly as possible has also burgeoned. The overarching goal of these approaches is to avoid regrettable substitutions, which occur when a toxic chemical is replaced by another chemical that later proved unsuitable because of persistence, bioaccumulation, toxicity, or other concerns. Chemical alternative assessments are tools designed to facilitate consideration of these factors to assist stakeholders in identifying chemicals that may have the greatest likelihood of harm to human and ecological health, and to provide guidance on how the industry may develop and adopt safer alternatives. A Framework to Guide Selection of Chemical Alternatives develops and demonstrates a decision framework for evaluating potentially safer substitute chemicals as primarily determined by human health and ecological risks. This new framework is informed by previous efforts by regulatory agencies, academic institutions, and others to develop alternative assessment frameworks that could be operationalized. In addition to hazard assessments, the framework incorporates steps for life-cycle thinking - which considers possible impacts of a chemical at all stages including production, use, and disposal - as well as steps for performance and economic assessments. The report also highlights how modern information sources such as computational modeling can supplement traditional toxicology data in the assessment process. This new framework allows the evaluation of the full range of benefits and shortcomings of substitutes, and examination of tradeoffs between these risks and factors such as product functionality, product efficacy, process safety, and resource use. Through case studies, this report demonstrates how different users in contrasting decision contexts with diverse priorities can apply the framework. This report will be an essential resource to the chemical industry, environmentalists, ecologists, and state and local governments.
QSAR in Environmental Toxicology
Author: K.L. KaiserPublisher: Springer Science & Business Media
ISBN: 9400964153
Category : Medical
Languages : en
Pages : 407
Book Description
Ever since Rachel Carson's Silent Spring, we have generally become aware of environmental contaminants and their effects on the ecosystem. The findin~ of PCB's in fish by Soren Jensen in Sweden, the recognition of mirex as contaminant in fish from Lake Ontario, and the discoveries of contaminant laden leachates from dumpsites such as the Love Canal have become milestones in the search for and charac terization of contaminants in our environment. At this time, the problem no longer is so much the identifi cation of contaminants and their sources. Rather, we are now faced with solving questions on the fates and effects of such compounds. This includes the search for mechanisms to deal effectively with the large number of chemicals already found in water, air and biota. One of such time and cost saving scientific avenues is the field of quantitative structure-activity correlations for the prediction of the environmental behavior and effects of compounds.
Ecotoxicological QSARs
Author: Kunal RoyPublisher: Humana
ISBN: 9781071601525
Category : Medical
Languages : en
Pages : 830
Book Description
This volume focuses on computational modeling of the ecotoxicity of chemicals and presents applications of quantitative structure–activity relationship models (QSARs) in the predictive toxicology field in a regulatory context. The extensive book covers a variety of protocols for descriptor computation, data curation, feature selection, learning algorithms, validation of models, applicability domain assessment, confidence estimation for predictions, and much more, as well as case studies and literature reviews on a number of hot topics. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical advice that is essential for researchers everywhere. Authoritative and comprehensive, Ecotoxicological QSARs is an ideal source to update readers in the field with current practices and introduce to them new developments and should therefore be very useful for researchers in academia, industries, and regulatory bodies.
QSAR and SPECTRAL-SAR in Computational Ecotoxicology
Author: Mihai V. PutzPublisher: CRC Press
ISBN: 1466558849
Category : Science
Languages : en
Pages : 242
Book Description
QSAR and SPECTRAL-SAR in Computational Ecotoxicology presents a collection of studies based on the epistemological bulk data-information-knowledge of the chemicals used in green chemistry. It assesses a specific model of pattern characterization of concerned active substances at the bio-, eco-, and pharmacologic levels through unitary formulation o
Ecological Risk Assessment for Contaminated Sites
Author: Glenn W. Suter IIPublisher: CRC Press
ISBN: 9781420056693
Category : Technology & Engineering
Languages : en
Pages : 466
Book Description
Love Canal. Exxon Valdez. Times Beach. Sacramento River Spill. Amoco Cadiz. Seveso. Every area of the world has been affected by improper waste disposal and chemical spills. Common hazardous waste sites include abandoned warehouses, manufacturing facilities, processing plants, and landfills. These sites poison the land and contaminate groundwater and drinking water. A sequel to the bestselling Ecological Risk Assessment, Ecological Risk Assessment for Contaminated Sites focuses on how to perform ecological risk assessments for Superfund sites and locations contaminated by improper disposal of wastes, or chemical spills. It integrates the authors' extensive experience in assessing ecological risks at U.S. government sites with techniques and examples from assessments performed by others. Conducting an ecological risk assessment on a contaminated site provides the information needed to make decisions concerning site remediation. The first rule of good risk assessment is "don't do anything stupid". With the practical preparation you get from Ecological Risk Assessment for Contaminated Sites you won't.
QSAR in environmental toxicology
Author: Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment
Author: Kunal RoyPublisher: Academic Press
ISBN: 0128016337
Category : Medical
Languages : en
Pages : 484
Book Description
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. Includes numerous practical examples related to QSAR methods and applications Follows the Organization for Economic Co-operation and Development principles for QSAR model development Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools