SEES Fellowship: Integrating Computational Toxicology and Green Chemistry to design inherently safer functional replacements for harmful industrial chemicals

University Of California-Berkeley, Berkeley CA

Investigators

Abstract

The project is supported under the NSF Science, Engineering and Education for Sustainability Fellows (SEES Fellows) program, with the goal of helping to enable discoveries needed to inform actions that lead to environmental, energy and societal sustainability while creating the necessary workforce to address these challenges. Sustainability science is an emerging field that addresses the challenges of meeting human needs without harm to the environment, and without sacrificing the ability of future generations to meet their needs. A strong scientific workforce requires individuals educated and trained in interdisciplinary research and thinking, especially in the area of sustainability science. With the SEES Fellowship support, this project will enable a promising early career researcher to establish himself in an independent research career related to sustainability. This project focuses on sustainable materials, with a multidisciplinary approach combining chemistry and toxicology. This integrated approach to sustainable chemical development will provide the Fellow with tools and experiences to make fundamentally better molecules and materials. This approach enables new classes of safer chemicals to be characterized and preferentially adopted early during the design process. The products of this research will be disseminated to students through the Berkeley Center for Green Chemistry (BCGC) Greener Solutions Program and to relevant industry partners through the BCGC Consortium Program and the UC Berkeley Industry Research Alliances. Greater than 95% of synthetic chemicals and materials are petroleum-based, the vast majority of which are built around a relatively small subset of roughly 140 petroleum-derived feedstock chemicals. The environmental and health costs of using non-renewable and often toxic petrochemical feedstocks and their derivatives are high. Renewable chemicals with desired functions that also lack the disadvantages of conventional petrochemical-based chemicals are urgently needed. Biological molecules are an attractive pool of feedstock molecules. Due to their structural and chemical diversity relative to petroleum feedstock molecules, there may be molecules that are functionally equivalent to toxic petroleum molecules yet have fewer negative attributes than their conventional counterparts. This fellowship builds on existing partnerships between professors Chris Vulpe and Dale Johnson in the Molecular Toxicology graduate program at UC Berkeley and the Chemists working with the Berkeley Center for Green Chemistry. In addition to bridging chemistry and toxicology, the molecules and approaches identified in this work will be evaluated by Rui Resendes at the GreenCentre Canada, to assess their commercial viability. By combining state of the art computational tools with basic statistical analysis it will be possible to rapidly screen large data sets and uncover new classes of biological molecules that share essential functional properties with the current generation of industrial chemicals. As promising candidate molecules are identified, they will be screened against relevant human and environmental health hazards. The work combines chemistry and toxicology to discover and characterize chemicals that are fundamentally safer and perform a range of industrial functions. This research develosp tools that identify and transition inherently more sustainable chemistries into the market. The results of this research will be leveraged by interactions with the Berkeley Center for Green Chemistry (BCGC) which interacts with stakeholders across chemically intensive supply chains. The current market lacks clear tools for identifying chemical hazards early during the design process leading to regrettable substitutes. This fellowship will develop ties between academia and external entrepreneurs who have experience taking green technologies to scale in the market place. This partnership will promote early stage techno-economic evaluation of innovations and translate basic science to influence industrial chemical selection. The range of professional development and industry interactions will ensure that the technologies and insights gained as a part of this fellowship are translated into the broader stakeholder community.