Table of Contents

Part I: Introduction 1. Ecotoxicological Risk Assessment in the Context of Different EU Regulations

Antonio Juan Garcia-Fernandez

2. A Brief Introduction to Quantitative Structure-Activity Relationships as Useful Tools in Predictive Ecotoxicology

Rahul Balasaheb Aher, Kabiruddin Khan, and Kunal Roy

3. Best Practices for Constructing Reproducible QSAR Models

Chanin Nantasenamat

4. Wildlife Sentinels for Human and Environmental Health Hazards in Ecotoxicological Risk Assessment

Antonio Juan Garcia-Fernandez, Silvia Espin, Pilar Gomez-Ramirez, Emma Martinez-Lopez, and Isabel Navas

Part II: Methods and Protocols 5. Importance of Data Curation in QSAR Studies Especially While Modeling Large-Size Data Sets

Pravin Ambure and M. Nata lia Dias Soeiro Cordeiro

6. Machine Learning and Deep Learning Methods in Ecotoxicological QSAR Modeling

Giuseppina Gini and Francesco Zanoli

7. Use of Machine Learning and Classical QSAR Methods in Computational Ecotoxicology

Renata P.C. Barros, Natalia F. Sousa, Luciana Scotti, and Marcus T. Scotti

8. On the Relevance of Feature Selection Algorithms While Developing Non-Linear QSARs

Riccardo Concu and M. Nata lia Dias Soeiro Cordeiro

9. Got to Write a Classic: Classical and Perturbation-Based QSAR Methods, Machine Learning, and the Monitoring of Nanoparticles Ecotoxicity

Ana S. Moura and M. Nata lia Dias Soeiro Cordeiro

10. Ecotoxicological QSAR Modeling of Nanomaterials: Methods in 3D-QSARs and Combined Docking Studies for Carbon Nanostructures

Bakhtiyor Rasulev

11. Early Prediction of Ecotoxicological Side-Effects of Pharmaceutical Impurities Based on Open-Source Non-Testing Approaches

Anna Rita Tondo, Michele Montaruli, Giuseppe Felice Mangiatordi, and Orazio Nicolotti

12. Conformal Prediction for Ecotoxicology and Implications for Regulatory Decision Making

Fredrik Svensson and Ulf Norinder

13. Read-Across for Regulatory Ecotoxicology

Gulcin Tugcu, Serli OEnlu, Ahmet Aydin, and Melek Turker Sacan

14. Methodological Protocol for Assessing the Environmental Footprint by Means of Ecotoxicological Tools: Wastewater Treatment Plants as an Example Case Roberta Pedrazzani, Pietro Baroni, Donatella Feretti, Giovanna Mazzoleni, Nathalie Steimberg, Chiara Urani, Gaia Viola, Ilaria Zerbini, Emanuele Ziliani, and Giorgio Bertanza Part III: Case Studies and Literature Reports 15. Development of Baseline Quantitative Structure-Activity Relationships (QSARs) for the Effects of Active Pharmaceutical Ingredients (APIs) to Aquatic Species

David J. Ebbrell, Mark T.D. Cronin, Claire M. Ellison, James W. Firman, and Judith C. Madden

16. Ecotoxicological QSARs of Personal Care Products and Biocides Kabiruddin Khan, Hans Sanderson, and Kunal Roy 17. Computational Approaches to Evaluate Ecotoxicity of Biocides: Cases from the Project COMBASE

Sergi Gomez-Ganau, Marco Marzo, Rafael Gozalbes, and Emilio Benfenati

18. QSAR Modeling of Dye Ecotoxicity

Simona Funar-Timofei and Gheorghe Ilia

19. Ecotoxicological QSARs of Mixtures

Pathan Mohsin Khan, Supratik Kar, and Kunal Roy

20. QSPR Modeling of Adsorption of Pollutants by Carbon Nanotubes (CNTs)

Probir Kumar Ojha, Dipika Mandal, and Kunal Roy

21. Ecotoxicological QSAR Modeling of Organophosphorus and Neonicotinoid Pesticides

Alina Bora, Luminita Crisan, Ana Borota, Simona Funar-Timofei, and Gheorghe Ilia

22. QSARs and Read-Across for Thiochemicals: A Case Study of Using Alternative Information for REACH Registrations

Monika Nendza, Jan Ahlers, and Dirk Schwartz

23. In Silico Ecotoxicological Modeling of Pesticide Metabolites and Mixtures

Chia Ming Chang, Chiung-Wen Chang, Fang-Wei Wu, Len Chang, and Tien-Cheng Liu

24. Combination of Read-Across and QSAR for Ecotoxicity Prediction: A Case Study of Green Algae Growth Inhibition Toxicity Data

Ayako Furuhama

25. QSAR Approaches and Ecotoxicological Risk Assessment

Mabrouk Hamadache, Othmane Benkortbi, Abdeltif Amrane, and Salah Hanini

26. Multi-Scale QSAR Approach for Simultaneous Modeling of Ecotoxic Effects of Pesticides

Alejandro Speck-Planche

27. Quantitative Structure-Toxicity Relationship Models Based on Hydrophobicity and Electrophilicity

Gourhari Jana, Ranita Pal, Shamik Sural, and Pratim Kumar Chattaraj

28. Environmental Toxicity (Q)SARs for Polymers as an Emerging Class of Materials in Regulatory Frameworks, with a Focus on Challenges and Possibilities Regarding Cationic Polymers

Hans Sanderson, Kabiruddin Khan, Anna M. Brun Hansen, Kristin Connors, Monica W. Lam, Kunal Roy, and Scott Belanger

Part IV: Tools, Databases, and Web Servers 29. Ecotoxicity Databases for QSAR Modeling

Shinjita Ghosh, Supratik Kar, and Jerzy Leszczynski

30. VEGAHUB for Ecotoxicological QSAR Modeling

Emilio Benfenati and Anna Lombardo

31. Enalos Cloud Platform: Nanoinformatics and Cheminformatics Tools

Dimitra-Danai Varsou, Andreas Tsoumanis, Antreas Afantitis, and Georgia Melagraki

32. alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints

Andrea Mauri

About the Author

Dr. Kunal Roy is a Professor in the Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India. He has been a recipient of Commonwealth Academic Staff Fellowship (University of Manchester, 2007) and Marie Curie International Incoming Fellowship (University of Manchester, 2013). The fields of his research interest are Quantitative Structure-Activity Relationship (QSAR) and Chemometric Modeling with application in Drug Design and Ecotoxicological Modeling. Dr. Roy has published about 300 research articles in refereed journals (current SCOPUS h index 40; SCOPUS Author ID 56962764800). He has also coauthored two QSAR related books (Academic Press and Springer), edited five QSAR books (Springer, Academic Press and IGI Global) and published twelve book chapters. Dr. Roy is a Co-Editor-in-Chief of Molecular Diversity (Springer Nature) and Editor-in-Chief of International Journal of Quantitative Structure-Property Relationships (IGI Global). He also serves in different capacities in the Editorial Boards of several International Journals.