Section I: Introduction 1. Chemicals Strategy for a Sustainable Environment 2. Modern Modelling Approaches for Data Gap Filling 3. Aquatic Toxicology: Computational Approaches and Innovations Section II: QSPR Modelling of Physicochemical Properties and Environmental Fate of Chemicals 4. QSPR Modelling of Physicochemical Properties of Environmentally Relevant Chemicals 5. OPERA QSPR Models for Environmentally Relevant Physicochemical Properties 6. Prediction of Hydrolysis and Biodegradation of Organophosphorus-Based Chemical Warfare Agents (Novichoks, G-series and V-series) Using In Silico Toxicology Methods 7. Machine Learning Models as Alternative Methods for Predicting Bioconcentration Factors 8.
QSPR Modelling of Adsorption Capacity of Microplastics 9. Simulation of Physicochemical and Biochemical Behaviour of Nanoparticles Under Various Experimental Conditions 10. Modelling of Physicochemical Properties of Nanoparticles Using QSPR Analysis 11. Chemometric Modelling of Physicochemical Properties of Nanoparticles Section III: Computational Modelling of Toxicity and Ecotoxicity of Chemicals 12. Computational Modelling of Acute Toxicity of Pharmaceuticals and Related Chemicals 13. Computational Modelling of Acute Toxicity of Nanoparticles 14. Computational Modelling of Acute and Chronic Toxicities of Organic Solvents 15. Computational Modelling of Acute and Chronic Toxicities of Chemicals of Emerging Concern 16.
Computational Approaches in Toxicity Prediction: The Role of QSAR in Modern Chemical Risk Assessment for Water Ecosystems 17. Computational Modelling of Avian Toxicities: Risk Assessment of Chemicals 18. Computational Modelling of Genotoxicity and Carcinogenicity of Chemicals 19. Computational Modelling of Skin Sensitisation of Chemicals 20. Recent Advances in Modelling Chemical Mutagenicity and Carcinogenicity 21. Computational Modelling of Genotoxic Chemicals Section IV: Additional Topics 22. Databases for Chemical Toxicity and Ecotoxicity 23. Open-Source Modelling Tools for Chemical Toxicity and Ecotoxicity 24.
Chemical Language Models for Chemical Toxicity and Ecotoxicity Prediction 25. Application of AI/ML in Modelling Chemical Toxicity and Ecotoxicity 26. Multitask Learning and Transfer Learning Approaches in Target-Based Chemical Toxicity Modelling: GPCRs as an Example 27. In silico Modelling of Properties and Toxicities of Chemical Mixtures 28. Databases for Chemical and Physical Properties 29. Advanced Cheminformatics Models for Predicting PFAS Potency and Environmental Impact in Sustainable Chemistry, Powered by the Enalos Cloud Platform 30. Applying Partial Ordering Methodology to the Study of Environmental Pollutants 31. Cheminformatics in Life Cycle Assessment: Advancing Solvent, Toxicology and Chemical Synthesis for Sustainable Innovation 32.
The VERA Tool: A Flexible Approach 33. MetaQSAR: A Comprehensive Tool for Automated QSAR Modelling 34. ProtoPRED, a Versatile, User-Friendly Platform for In Silico Predictions of Physicochemical, Eco(toxicological) and Pharmacokinetic Parameters in a Regulatory Context.