Chemometrics and Cheminformatics in Aquatic Toxicology
1. Edition January 2022
592 Pages, Hardcover
Practical Approach Book
Further versions
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.
Dedication
Preface
Section I. Introduction
1. Water quality and Contaminants of Emerging Concern (CECs)
Antonio Juan García-Fernández, Silvia Espín, Pilar Gómez-Ramírez, Pablo Sánchez-Virosta, Isabel Navas
2. The Effects of Contaminants of Emerging Concern on Water Quality
Heiko L. Schoenfuss
3. Chemometrics : multivariate statistical analysis of analytical chemical and biomolecular data
Richard Brereton
4. Chemometrics and Cheminformatics - An Introduction
Chanin Nantasenamat
Section II. Chemometric and Cheminformatic tools and protocols
5. An introduction to some basic chemometric tools
Lennart Eriksson, Erik Johansson, Johan Trygg
6. From data to models: mining experimental values with machine learning tools
G Gini , E Benfenati
7. Machine learning Approaches in Computational Toxicology Studies
Pravin Ambure, Stephen Jones Barigye, Rafael Gozalbes
8. Counter-propagation neural networks for modelling and read across in aquatic (fish) toxicity
Marjan Vracko, Viktor Drgan
9. Aiming High versus Aiming All: Aquatic toxicology and QSAR multitarget models
Ana S. Moura and M. Natalia D.S. Cordeiro
10. Chemometric Approaches to Evaluate Interspecies Relationships and Extrapolation in Aquatic Toxicity
S Raimondo, CM Lavelle, MG Barron
Section III. Case studies and Literature reports
11. The QSAR paradigm to explore and predict aquatic toxicity
Fotios Tsopelas, Anna Tsantili-Kakoulidou
12. Application of cheminformatics to model fish toxicity
Sorin Avram, Simona Funar-Timofei, Gheorghe Ilia
13. Chemometric modeling of algal and daphnia toxicity
Luminita Crisan, Ana Borota, Alina Bora, Simona Funar-Timofei, Gheorghe Ilia
14. Chemometric modeling of algal toxicity
Gülçin Tucu, Serli Önlü, M T Sacan
15. Chemometric modelling of daphnia toxicity
Amit Kumar Halder and M. Natalia D.S. Cordeiro
16. Chemometric modeling of Daphnia toxicity: Quantum-mechanical insights
Reenu and Vikas
17. Chemometric modeling of toxicity of chemicals to tadpoles
Kabiruddin Khan and Kunal Roy
18. Chemometric modeling of chemical toxicity to marine bacteria
Kabiruddin Khan and Kunal Roy
19. Chemometric modeling of pesticide aquatic toxicity
Alina Bora, Simona Funar-Timofei
20. Contribution of chemometric modeling to chemical risks assessment for aquatic plants:state of the art
Mabrouk Hamadache, Abdeltif Amrane , Othmane Benkortbi , Salah Hanini
21. Application of 3D QSAR approaches to classification and prediction of aquatic toxicity
S Lee, MG Barron
22. Aquatic ecotoxicity QSAR methods for cationic polymers
Hans Sanderson, Pathan Mohsin Khan, Supratik Kar, Kunal Roy, Anna Magdalene Brun Hansen, Kristin Connors, Scott Belanger
Section IV. Tools and Databases
23. In Silico Platforms for Predictive Ecotoxicology: From Machine Learning to Deep Learning
Yong Oh Lee, Baeckkyoung Sung
24. The use and evolution of web tools for aquatic toxicology studies
Renata Priscila Costa Barros; Luana de Morais e Silva; Natalia Ferreira de Sousa; Luciana Scotti; Marcus Tullius Scotti
25. The tools for aquatic toxicology within the VEGAHUB system
A lombarodo, D Baderna, E Benfenati
26. Aquatic toxicology databases
Supratik Kar, jerzy Leszczynski
27. Computational tools for the assessment and substitution of biocidal active substances of ecotoxicological concern: the COMBASE project
María Blázquez, Oscar Andreu-Sánchez, Arantxa Ballesteros, María Luisa Fernández-Cruz, Carlos Fito, Sergi Gómez-Ganau, Rafael Gozalbes, David Hernández-Moreno, Anna Lombardo, Marco Marzo, Irati Ranero, Emilio Benfenati
28. Image analysis and deep learning web services for nanoinformatics
Anastasios G. Papadiamantis, Antreas Afantitis, Andreas Tsoumanis, Pantelis Karatzas, Philip Doganis, Dimitra-Danai Varsou, Haralambos Sarimveis, Laura-Jayne A. Ellis, Eugenia Valsami-Jones, Iseult Lynch, Georgia Melagraki
