Ecotoxicological QSARs
Ecotoxicological QSARs

Author: Kunal Roy

Publisher: Humana

Published: 2020-01-17

Total Pages: 0

ISBN-13: 9781071601495

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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.

Chemometrics and Cheminformatics in Aquatic Toxicology
Chemometrics and Cheminformatics in Aquatic Toxicology

Author: Kunal Roy

Publisher: John Wiley & Sons

Published: 2022-01-06

Total Pages: 596

ISBN-13: 1119681596

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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.

QSAR and SPECTRAL-SAR in Computational Ecotoxicology
QSAR and SPECTRAL-SAR in Computational Ecotoxicology

Author: Mihai V. Putz

Publisher: CRC Press

Published: 2012-07-19

Total Pages: 238

ISBN-13: 1466558849

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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

Structure—Activity Relationships in Environmental Sciences
Structure—Activity Relationships in Environmental Sciences

Author: M. Nendza

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 279

ISBN-13: 1461558050

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Structure-Activity Relationships in Environmental Science is the first book of its kind that brings together information from a variety of sources into one document. It provides a comprehensive overview of the entire field of quantitative structure-activity relationships (QSARs) as well as being a reference for SAR experts. The book comprises three parts. Part One covers the theoretical background of structure-activity studies and Part Two deals with the practical applications of such methods in the environmental sciences. Part Three critically discusses SAR models with respect to their reliability and their aptness in environmental hazard and risk assessment. Recommendations are made as to which model to use and the case is presented for using QSARs in hazard assessment. The use of QSARs is becoming increasingly important since there is little experimental data available on environmentally relevant chemicals. Structure-Activity Relationships in Environmental Sciences will thus serve as an invaluable guide to both postgraduate and research scientists as well as professional ecologists.

A Primer on QSAR/QSPR Modeling
A Primer on QSAR/QSPR Modeling

Author: Kunal Roy

Publisher: Springer

Published: 2015-04-11

Total Pages: 129

ISBN-13: 3319172816

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This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.

Species Sensitivity Distributions in Ecotoxicology
Species Sensitivity Distributions in Ecotoxicology

Author: Leo Posthuma

Publisher: CRC Press

Published: 2001-12-20

Total Pages: 617

ISBN-13: 1420032313

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In spite of the growing importance of Species Sensitivity Distribution models (SSDs) in ecological risk assessments, the conceptual basis, strengths, and weaknesses of using them have not been comprehensively reviewed. This book fills that need. Written by a panel of international experts, Species Sensitivity Distributions in Ecotoxicology reviews

Ecological Risk Assessment for Contaminated Sites
Ecological Risk Assessment for Contaminated Sites

Author: Glenn W. Suter II

Publisher: CRC Press

Published: 2000-04-21

Total Pages: 466

ISBN-13: 9781420056693

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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.

Risk Assessment of Chemicals: An Introduction
Risk Assessment of Chemicals: An Introduction

Author: C.J. van Leeuwen

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 386

ISBN-13: 9401585202

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In recent years many developments have taken place in promote co-operation between governments and other the field of risk assessment of chemicals. Many reports parties involved in chemical safety and to provide policy have been published by national authorities, industries guidance with emphasis on regional and subregional co and scientific researchers as well as by international bod operation. The Inter-Organization Programme for the ies such as the European Union, the Organization of Sound Management of Chemicals (IOMC) was estab Economic Cooperation and Development (OECD) and lished in 1995 and provides a mechanism for the six par the joint International Programme on Chemical Safety ticipating organizations (UNEP, ILO, FAO, UNIDO,WHO (IPCS) of the World Health Organization (WHO), the and OECD) to better co-ordinate policies and activities in International Labour Organization (lLO), and the United the field of chemical risk management. Nations Environment Programme (UNEP). The present book is an introduction to risk assessment of The development and international harmonization of risk chemicals. It contains basic background information on assessment methods is an important challenge. In sources, emissions, distribution and fate processes for Agenda 21 of the United Nations Conference on exposure estimation. It includes dose-effects estimation Environment and Development (UNCED), chapter 19 is for both human health related toxicology and ecotoxicol entirely devoted to the management of chemicals. For ogy as well as information on estimation methodologies. one of its recommendations, i. e.

Mixture Toxicity
Mixture Toxicity

Author: Cornelis A. M. van Gestel

Publisher: CRC Press

Published: 2016-04-19

Total Pages: 312

ISBN-13: 1439830096

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In the last decade and a half, great progress has been made in the development of concepts and models for mixture toxicity, both in human and environmental toxicology. However, due to their different protection goals, developments have often progressed in parallel but with little integration. Arguably the first book to clearly link ecotoxicology an