Chemometrics and Cheminformatics in Aquatic Toxicology 1st Edition by Kunal Roy ISBN 1119681596 978-1119681595

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Product details:

ISBN 10: 1119681596 

ISBN 13: 978-1119681595 

Author: Kunal Roy

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.

Table of contents:

Part I Introduction

1 Water Quality and Contaminants of Emerging Concern (CECs)
2 The Effects of Contaminants of Emerging Concern on Water Quality
3 Chemometrics: Multivariate Statistical Analysis of Analytical Chemical and Biomolecular Data
4 An Introduction to Chemometrics and Cheminformatics

Part II Chemometric and Cheminformatic Tools and Protocols
5. An Introduction to Some Basic Chemometric Tools
6. From Data to Models: Mining Experimental Values with Machine Learning Tools
7. Machine Learning Approaches in Computational Toxicology Studies
8. Counter-Propagation Neural Networks for Modeling and Read Across in Aquatic (Fish) Toxicity
9. Aiming High versus Aiming All: Aquatic Toxicology and QSAR Multitarget Models
10. Chemometric Approaches to Evaluate Interspecies Relationships and Extrapolation in Aquatic Toxicity

Part III Case Studies and Literature Reports
11. The QSAR Paradigm to Explore and Predict Aquatic Toxicity
12. Application of Cheminformatics to Model Fish Toxicity
13. Chemometric Modeling of Algal and Daphnia Toxicity
14. Chemometric Modeling of Algal Toxicity
15. Chemometric Modeling of Daphnia Toxicity
16. Chemometric Modeling of Daphnia Toxicity: Quantum-Mechanical Insights
17. Chemometric Modeling of Toxicity of Chemicals to Tadpoles
18. Chemometric Modeling of Toxicity of Chemicals to Marine Bacteria
19. Chemometric Modeling of Pesticide Aquatic Toxicity
20. Contribution of Chemometric Modeling to Chemical Risks Assessment for Aquatic Plants: State-of-the-Art
21. Application of 3D-QSAR Approaches to Classification and Prediction of Aquatic Toxicity
22. QSAR Modeling of Aquatic Toxicity of Cationic Polymers

Part IV Tools and Databases
23. In Silico Platforms for Predictive Ecotoxicology: From Machine Learning to Deep Learning
24. The Use and Evolution of Web Tools for Aquatic Toxicology Studies
25. The Tools for Aquatic Toxicology within the VEGAHUB System
26. Aquatic Toxicology Databases
27. Computational Tools for the Assessment and Substitution of Biocidal Active Substances of Ecotoxicological Concern: The LIFE-COMBASE Project
28. Image Analysis and Deep Learning Web Services for Nano informatics

 

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Tags: Kunal Roy, Chemometrics and Cheminformatics, in Aquatic Toxicology