Chemistry

QSAR and SPECTRAL-SAR in Computational Ecotoxicology
Editor: Mihai V. Putz, PhD

QSAR and SPECTRAL-SAR in Computational Ecotoxicology

Available now.
Pub Date: July 2012
Hardback Price: $179.95 US
Hard ISBN: 9781926895130
Pages: 242pp
Binding Type: hardcover


Reviews
”This monograph gathers, through a collection of original papers, the methodology and implementation of the newly QSAR method, built on algebraic means--the SPECTRAL-SAR, with toxicological applications for paradigmatic classes (including ionic liquids) of molecules and aquatic species. The book responds to the currents needs for in silico assessment of the mechanistic interpretation of the ligand-receptor interactions in open systems, especially where statistical analysis provides limited interpretation of the results. Overall, the volume may be regarded as a collection of advanced chapters in computational ecotoxicology equally valuable for graduate students and researchers working in the field of environmental sciences.”
--Prof. dr. Vasile Chiş, Faculty of Physics, Babeş-Bolyai University, Romania

“This innovative and well-written book, edited by Prof. Putz, largely expands the OECD QSAR Toolbox available online by introducing new powerful concepts, like the minimum spectral path principle, and new correlation factors to measure chemical–biological interactions. These algorithms constitute the SPECTRAL-SAR approach and achieve ‘spectacular computational results’ in all the studies presented in the book. The book is instrumental for university and chemical industry researchers in their daily jobs in filling gaps in ecotoxicity data needed for assessing the hazards of chemicals.”
--Dr.Ottorino Ori, Actinium Chemical Research, Rome, Italy


This important book presents a collection of studies based on the epistemological bulk data-information-knowledge of the chemicals used in green chemistry in order to assess 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 that of the logistic type (i.e. with temporal dependency), by employing a computational algebraic quantitative structure-activity relationship (QSAR) model (called as SPECTRAL-SAR idiomatic from SPEcial Computing TRace of ALgebraic SAR) aiming to minimize the residual recorded activities in the experiments studying the enzymic, ionic liquid, antagonists and allosteric inhibition interactions.

Toxicity in general, and ecotoxicity in specific, is an important field of research. Its goal is the characterization, prediction, and the control of the chemical structures acting as toxicants on organisms and environment. The main reason for such research links the economical, ecological, and public health issues in a general paradigm: method > data > information > knowledge > use. Within this epistemological chain, the method relates the involved procedure in obtaining the experimental data and is regulated by the chemical-physical and biological scientific laws; the data represent the chemicals and their toxic or carcinogenic values; information refers to elaboration of models through the recorded data; the knowledge means the prediction or the final model of the molecular action mechanisms; the use is defined by the legal boundaries for the toxic values or classes of chemicals admitted. In this context, this book presents collection of studies based on the epistemological bulk data-information-knowledge of the chemicals used in green chemistry in order to asses: a specific model of pattern characterization of concerned active substances at the bio-, eco- and pharmaco-logic levels through unitary formulation of the effector-receptor binding degree potential, including that of the logistic type (i.e. with temporal dependency), by employing the original computational algebraic quantitative structure-activity relationship (QSAR) model called as SPECTRAL-SAR (idiomatic from SPEcial Computing TRace of ALgebraic SAR) aiming to minimize the residual recorded activities in the experiments studying the enzymic, ionic liquid, antagonists and allosteric inhibition interactions. The edited studies allow for controlling the computational-experimental stream of proposing/validating of the compounds aiming completing the method-and-use segments of the economical-social life of the green chemistry.

CONTENTS:
PART I: SPECTRAL-SAR ALGORITHM AND THE ALGEBRAIC CORRELATION FACTOR
Chapter 1: Introducing Spectral Structure Activity Relationship (SPECTRAL-SAR) and Algebraic Correlation Analysis. Connection with Computational Ecotoxicology
M. V. Putz and A. M. Putz
Chapter 2: SPECTRAL-SAR Approach of the Enzymic Activity
M. V. Putz and A. M. Putz
Chapter 3: Designing Ecotoxico-Logistical Batteries by SPECTRAL-SAR Maps
A. M. Putz, M. V. Putz, and V. Ostafe
Chapter 4: ESIP (Element Specific Influence Parameter) SPECTRAL-SAR Molecular Activity Combined Models toward Interspecies Toxicity Assessment
S. A. Chicu and M. V. Putz
Chapter 5: Turning SPECTRAL-SAR into 3D-QSAR Analysis. Application on Proton-Pump Inhibitory Activity
M. V. Putz, C. Duda-Seiman, D. M. Duda-Seiman, and A. M. Putz


PART II: SPECTRAL-SAR ASSESSMENT ON IONIC LIQUIDS’ TOXICITY
Chapter 6: SPECTRAL-SAR Ecotoxicology of Ionic Liquids. The Vibrio fischeri Case
A. M. Putz, M. V. Putz, and V. Ostafe
Chapter 7: SPECTRAL-SAR Ecotoxicology of Ionic Liquids. The Daphnia Magna Case
M. V. Putz, A. M. Putz, and V. Ostafe
Chapter 8: SPECTRAL-SAR Ecotoxicology of Ionic Liquids. The Electrophorus Electricus Case
M. V. Putz, A. M. Putz, V. Ostafe, and A. Chiriac


PART III: QUANTUM AND STATISTICAL INTERPRETATION OF SPECTRAL-SAR METHOD
Chapter 9: From SPECTRAL-SAR to QUANTUM-SAR Algorithm. Designing the Polyphenolic Anticancer Bioactivity
M. V. Putz, A. M. Putz, M. Lazea, L. Ienciu, and A. Chiriac
Chapter 10: About the SPECTRAL-SAR Overcome to Statistical Approach of QSAR. An Ecotoxicity Case of Aliphatic Amines
M. V. Putz, A. M. Putz, M. Lazea, and A. Chiriac
Index


About the Authors / Editors:
Editor: Mihai V. Putz, PhD
Associate Professor of Theoretical Physical Chemistry, Laboratory of Structural and Computational Physical Chemistry; Head, Chemistry Department, West University of Timisoara, Romania

Mihai V. Putz received a laureate in physics (1997), MS degree in spectroscopy (1999), and PhD degree in chemistry (2002), with two post doctorate stages: one in chemistry (2002-2003) and second in physics (2004, 2010) at University of Calabria and Free University of Berlin, respectively.

He is currently Associate Professor of theoretical and computational physical chemistry at West University of Timisoara, Romania. He has made valuable contributions in computational, quantum, and physical chemistry through seminal works that appeared in many international journals.

He is actively promoting a new method of defining electronegativity, DFE (Density Functional Electronegativity), among new enzyme kinetics (Logistic Enzyme Kinetics), and of new structure-activity relationship (SPECTRAL-SAR) model for a unitary quantum approach of the chemical reactivity targeting the bio-, pharmaco-, and ecological analytical description. Recently, he is Editor-in-Chief of the International Journal of Chemical Modeling, and International Journal of Environmental Science and Ecotechnology.

He is member of many professional societies and has received several national and international awards from Romanian National Authority of Scientific Research (2008), the German Academic Service Exchange DAAD (2000, 2004) and the Center of International Cooperation of Free University Berlin (2010).

He is the leader of the Laboratory of Computational and Structural Physical Chemistry at Chemistry Department of West University of Timisoara, Romania, which conducts research in the fields of quantum chemistry and quantitative-structure activity relationships (QSAR). In 2010 Mihai V. Putz was declared through a national competition the Best Researcher of Romania.




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