Part I: Introduction
1. Ecotoxicological Risk Assessment in the Context of Different EU Regulations
Antonio Juan García-Fernández
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 García-Fernández, Silvia Espín, Pilar Gómez-Ramírez, Emma Martínez-López, 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, Natália 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 Önlü, Ahmet Aydin, and Melek Türker Saçan
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 Gómez-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 Clou
