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Ecotoxicological QSARs

Author: Kunal Roy
Publisher: New York : Humana Press, 2020.
Series: Methods in pharmacology and toxicology.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:

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  Read more...

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Genre/Form: Electronic books
Laboratory manuals
Additional Physical Format: Print version:
ECOTOXICOLOGICAL QSARS.
[S.l.] : SPRINGER-VERLAG NEW YORK, 2020
(OCoLC)1112137765
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Kunal Roy
ISBN: 9781071601501 1071601504
OCLC Number: 1137546911
Notes: Includes index.
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
Series Title: Methods in pharmacology and toxicology.
Responsibility: edited by Kunal Roy.

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