Barrett William M, Takkellapati Sudhakar, Tadele Kidus, Martin Todd M, Gonzalez Michael A
U.S. Environmental Protection Agency, Office of Research and Development, National Risk Management Research Laboratory 26 W. Martin Luther King Dr., Cincinnati, OH 45268.
Oak Ridge Institute for Science and Education (ORISE), 100 ORAU Way, Oak Ridge, TN 37830.
ACS Sustain Chem Eng. 2019 Apr 15;7(8):7630-7641. doi: 10.1021/acssuschemeng.8b05983.
The evaluation of potential alternatives for chemicals of concern (CoC) requires an understanding of their potential human health and environmental impacts during the manufacture, use, recycle and disposal life stages. During the manufacturing phase, the processes used to produce a desired chemical are defined based on the sequence of chemical reactions and unit operations required to produce the molecule and separate it from other materials used or produced during its manufacture. This paper introduces and demonstrates a tool that links a chemical's structure to information about its synthesis route and the manufacturing process for that chemical. The structure of the chemical is entered using either a SMILES string or the molecule MOL file, and the molecule is searched to identify functional groups present. Based on those functional groups present, the respective named reactions that can be used in its synthesis routes are identified. This information can be used to identify input and output materials for each named reaction, along with reaction conditions, solvents, and catalysts that participate in the reaction. Additionally, the reaction database contains links to internet references and appropriate reaction-specific keywords, further increasing its comprehensiveness. The tool is designed to facilitate the cataloging and use of the chemical literature in a way that allows user to identify and evaluate information about the reactions, such as alternative solvents, catalysts, reaction conditions and other reaction products which enable the comparison of various reaction pathways for the manufacture of the subject chemical. The chemical manufacturing processing steps can be linked to a chemical process ontology to estimate releases and exposures occurring during the manufacturing phase of a chemical.
对关注化学品（CoC）的潜在替代物进行评估，需要了解其在制造、使用、回收和处置生命周期阶段对人类健康和环境的潜在影响。在制造阶段，根据生产所需化学品的化学反应顺序和单元操作来定义生产该化学品所使用的工艺，这些操作是为了生产该分子并将其与制造过程中使用或产生的其他材料分离。本文介绍并演示了一种工具，该工具将化学品的结构与其合成路线信息以及该化学品的制造工艺相关联。使用SMILES字符串或分子MOL文件输入化学品的结构，然后搜索该分子以识别存在的官能团。基于所存在的那些官能团，确定可用于其合成路线的相应命名反应。该信息可用于识别每个命名反应的输入和输出材料，以及参与反应的反应条件、溶剂和催化剂。此外，反应数据库包含指向互联网参考文献的链接和适当的特定反应关键词，进一步提高了其全面性。该工具旨在以一种允许用户识别和评估有关反应信息的方式促进化学文献的编目和使用，例如替代溶剂、催化剂、反应条件和其他反应产物，从而能够比较制造目标化学品的各种反应途径。化学品制造加工步骤可与化学过程本体相关联，以估计化学品制造阶段发生的释放和暴露情况。
