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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.
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.
The 30 papers cover molecular modeling and computerized techniques, physicochemical properties, acute toxicity and mutagenicity, and statistical validation and risk assessment. They were peer-reviewed and revised between presentation and publication, and both report new information and review and synthesize the current state of the science. Among the topics are a new approach to estimating three-dimensional similarity that incorporates molecular flexibility, calculating molar crystalline and liquid volumes and their temperature dependence, identifying mechanisms of the toxic action of phenols to Tetrahymena pyriformis from molecular descriptors, and discriminating statistically equivalent variables in quantitative structure- activity relationships. Annotation copyrighted by Book News, Inc., Portland, OR
Based on the Lectures given during the Eurocourse on `Practical Applications of Quantitative Structure-Activity (QSAR) in Environmental Chemistry and Toxicology' held at the Joint Research Centre Ispra, Italy, June 11--15, 1990
Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on