Design Frameworks for Safer Chemicals

Designing safer chemicals is central to advancing green chemistry and sustainability. This session will explore design frameworks that integrate hazard reduction into chemical innovation, focusing on how molecular properties, mechanistic toxicology, and predictive modeling can guide safer design. A special emphasis will be placed on endocrine disruption, a critical challenge for chemical safety that illustrates the complexity of hazard prediction and the need for proactive design strategies. Participants will gain insight into the principles and tools that enable chemists to anticipate and minimize adverse biological interactions during the design phase. Key themes include: • Chemical Properties and Hazard Drivers: How physicochemical attributes (e.g., lipophilicity, persistence, bioaccumulation potential) influence toxicity and endocrine activity. • Design Frameworks: Structured approaches such as Safe and Sustainable by Design (SSbD) and TiPED, which embed hazard considerations into molecular design. • Predictive Tools and In Silico Approaches: QSAR, molecular docking, and machine learning for identifying endocrine-active chemicals and reducing hazard early in development. • Endocrine Disruption in Focus: Mechanistic insights into hormonal pathway interference and strategies for designing chemicals that avoid endocrine activity. • Case Studies: Examples of successful and failed designs, highlighting lessons learned and opportunities for improvement. This session will conclude with a panel discussion on advancing safer chemical design through interdisciplinary collaboration, regulatory alignment, and global sustainability initiatives. Abstract submissions are invited on topics including predictive toxicology, molecular design strategies to minimize endocrine disruption, SSbD implementation, and innovative approaches to hazard reduction within green chemistry frameworks.

Hanno Erythropel, Ph.D., Yale University

Lars Ratjen

Paul Anastas, Yale University

Peter Licence, The University of Nottingham

Hanno Erythropel, Ph.D., Yale University

Lars Ratjen

Paul Anastas, Yale University

Peter Licence, The University of Nottingham