John Wiley & Sons Chemometrics and Cheminformatics in Aquatic Toxicology Cover CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techn.. Product #: 978-1-119-68159-5 Regular price: $195.33 $195.33 In Stock

Chemometrics and Cheminformatics in Aquatic Toxicology

Roy, Kunal


1. Edition January 2022
592 Pages, Hardcover
Practical Approach Book

ISBN: 978-1-119-68159-5
John Wiley & Sons

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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.




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
Kunal Roy, PhD, is Professor in the Department of Pharmaceutical Technology in Jadavpur University in Kolkata, India. He is a recipient of the Commonwealth Academic Staff Fellowship and the Marie Curie International Incoming Fellowship. His research focus is on the quantitative structure-activity relationship and chemometric modeling, with applications in drug design and ecotoxicological modeling.