Ecotoxicological QSARs

TRAMA

This volume focuses on computational modeling of the ecotoxicity of chemicals and presents applications of quantitative structure–activity relationship models (QSARs) in the predictive toxicology field in a regulatory context. The extensive book covers a variety of protocols for descriptor computation, data curation, feature selection, learning algorithms, validation of models, applicability domain assessment, confidence estimation for predictions, and much more, as well as case studies and literature reviews on a number of hot topics. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical advice that is essential for researchers everywhere. Authoritative and comprehensive, Ecotoxicological QSARs is an ideal source to update readers in the field with current practices and introduce to them new developments and should therefore be very useful for researchers in academia, industries, and regulatory bodies.

SOMMARIO

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

AUTORE

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.

ALTRE INFORMAZIONI

• Condizione: Nuovo
• ISBN: 9781071601495
• Collana: Methods in Pharmacology and Toxicology
• Dimensioni: 254 x 178 mm Ø 1779 gr
• Formato: Copertina rigida
• Illustration Notes: XXI, 830 p. 221 illus., 166 illus. in color. With online files/update.
• Pagine Arabe: 830
• Pagine Romane: xxi