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

该项目由美国国家科学基金会（NSF）科学、工程和教育可持续发展研究员（SEES研究员）计划支持，其目标是帮助实现必要的发现，为导致环境、能源和社会可持续发展的行动提供信息，同时创造必要的劳动力来应对这些挑战。可持续发展科学是一个新兴的领域，它解决了在不损害环境的情况下满足人类需求的挑战，同时又不牺牲后代满足其需求的能力。一支强大的科学队伍需要在跨学科研究和思维方面受过教育和训练的个人，特别是在可持续性科学领域。在SEES奖学金的支持下，该项目将使一位有前途的早期职业研究员能够在与可持续发展相关的独立研究生涯中建立自己的职业生涯。该项目主要研究可持续材料，采用多学科方法结合化学和毒理学。这种可持续化学发展的综合方法将为研究员提供工具和经验，从根本上制造更好的分子和材料。这种方法可以在设计过程的早期对新型更安全的化学品进行表征并优先采用。这项研究的成果将通过伯克利绿色化学中心（BCGC）绿色解决方案计划传播给学生，并通过BCGC联盟计划和加州大学伯克利分校工业研究联盟传播给相关行业合作伙伴。超过95%的合成化学品和材料是以石油为基础的，其中绝大多数是围绕大约140种石油衍生原料化学品的相对较小的子集构建的。使用不可再生且往往有毒的石化原料及其衍生物的环境和健康成本很高。迫切需要具有理想功能的可再生化学品，同时又缺乏传统石油化工化学品的缺点。生物分子是一种极具吸引力的原料分子。由于它们与石油原料分子的结构和化学多样性，可能存在与有毒石油分子功能等同的分子，但其负面属性比常规分子少。该奖学金建立在加州大学伯克利分校分子毒理学研究生项目的Chris Vulpe教授和Dale Johnson教授与伯克利绿色化学中心的化学家之间现有的合作伙伴关系之上。除了桥接化学和毒理学，这项工作中确定的分子和方法将由加拿大绿色中心的Rui Resendes进行评估，以评估其商业可行性。通过将最先进的计算工具与基本的统计分析相结合，将有可能快速筛选大型数据集，并发现与当前一代工业化学品共享基本功能特性的新型生物分子。随着有希望的候选分子被确定，它们将被筛选以对抗相关的人类和环境健康危害。这项工作结合了化学和毒理学，以发现和表征从根本上更安全的化学品，并执行一系列工业功能。本研究开发的工具可以识别并将更具可持续性的化学物质转化为市场。这项研究的结果将通过与伯克利绿色化学中心（BCGC）的互动来利用，该中心与化学密集型供应链中的利益相关者进行互动。目前的市场缺乏明确的工具，在设计过程中早期识别化学危害，导致令人遗憾的替代品。该奖学金将发展学术界与具有将绿色技术推向市场的经验的外部企业家之间的联系。这种伙伴关系将促进创新的早期技术经济评价，并将基础科学转化为影响工业化学品选择的基础科学。专业发展和行业互动的范围将确保作为该奖学金的一部分获得的技术和见解转化为更广泛的利益相关者社区。

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-economicevaluation 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.