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Integrating Toxicity Information into Chemical Design

Webinar Description

When chemists design new molecules for products, they don't immediately consider toxicity—traditionally, this has been the responsibility of a toxicologist at a later stage of product development. If the chemical is deemed too toxic, the chemist will select a molecule with similar functionality, and often similar hazard, beginning the process over again. To break this continual loop of harmful choices, chemists can learn how changing the structure of a molecule can reduce toxicity while retaining necessary properties and function. Predictive screening tools can help with the process of designing inherently safer molecules.

In this webinar from the GC3 Green Chemistry Education series, three expert chemists introduce molecular design tools and explain how they can be used to design safer products.

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Marty Mulvihill
Executive Director, Berkeley Center for Green Chemistry
Chemistry Rating: 2
Read Biography
Jump to Presentation - Training Chemists to Consider Hazard


Jakub Kostal
Chief Scientific Officer, Sustainability A to Z
Chemistry Rating: 5
Read Biography
Jump to Presentation - Simplified Computational Approaches to Safer Chemicals


Nigel Greene
Associate Research Fellow, Pfizer Compound Safety Prediction Group
Chemistry Rating: 5
Read Biography
Jump to Presentation - Predictive Toxicology for Safer Early Drug Design at Pfizer

Learning Objectives

  • Recognize translational challenges between toxicology and chemistry
  • Learn toxicology-based strategies for improved molecular design
  • Review applied examples of integrating toxicity into chemical design

Recommendations for Prerequisites

Introductory webinar: Toxicology and Why You Should Care

Additional Material

Giving Screening the Green Light. Chemistry World, October 2013.

How New Toxicology Can Catalyze Green Chemistry
Betts, K. and National Research Council. Emerging Science for Environmental Health Decisions. October 2012, 8, 1-2. ISSN 2376-1679.

Towards rational molecular design: derivation of property guidelines for reduced acute aquatic toxicity
Voutchkova, A. M.; Kostal, J.; Steinfeld, J. B.; Emerson, J. W.; Brooks, B. W.; Anastas, P.; Zimmerman, B. Green Chemistry2011, 13(9): 2373. 

The Molecular Design Research Network (MoDRN)
MoDRN is a Yale Green Chemistry and Green Engineering initiative which focuses on the rational design of chemicals and materials to reduce toxicity.