ChemStor: Using Formal Methods To Guarantee Safe Storage and Disposal of Chemicals
ChemStor: Using Formal Methods To Guarantee Safe Storage and Disposal of Chemicals
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ChemStor：使用正式方法保证化学品的安全存储和处置
DOI：
10.1021/acs.jcim.9b00951
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发表时间：
2020
影响因子：
5.6
通讯作者：
Brisk, Philip
中科院分区：
文献类型：
--
作者：
Ott, Jason;Tan, Daniel;Loveless, Tyson;Grover, William H.;Brisk, Philip
虽然安全的化学品储存和处置原则上很简单，用户应该阅读安全规范，并将化学品放在适当的橱柜或收集点，但涉及化学品储存和处置不当的高调事件继续发生。本文介绍了一个开源的自动化计算系统，可以保证（数学验证系统是正确的，就其规格），关于规定的限制，安全存储和处置的化学品在学术，工业和家庭环境中使用。化学品安全储存和处理化学品是从形式化方法（计算机科学的一个分支，能够从数学上证明一个规范或软件是正确的）中借用概念。如果两种或多种化学品可以在同一个柜中组合，而不会形成可能危险的化学品组合（同时遵守柜/货架空间限制），则Chemtek确定存储配置是安全的。同样，如果化学品可以添加到现有的处置容器中，而不会形成可能危险的化学品组合（或超过容器的体积），则Chemtek确定处置配置是安全的。化学家通过首先构建化学相互作用图来实现这一点，该图描述了哪些化学品可能根据美国环境保护局确定的反应性基团相互作用。接下来，Chemistry计算图的色数，即用于对图着色的最小颜色数，使得没有两个共享边（相互作用）的顶点（化学物质）共享相同的颜色。然后，在确认容器中有足够的空间后，将每种颜色的所有化学品分配到存储或处理容器中。这些步骤被编码成一系列可满足性模理论方程，Chemtrix使用行业标准工具来尝试找到这些方程的有效解。其结果要么是一个解决方案，它确切地规定了在哪里存储或处置每种化学品，或一个迹象表明，没有安全的存储或处置配置可以找到。为了证明的可行性Chemtextile，我们使用该工具来分析10个现实世界中的化学品存储和处置事件，导致伤害或财产破坏。在每一个案例中，Chemtek都迅速成功地确定了适当的化学品处置或储存配置，从而防止了事故的发生。在未来，Chemtube可能会与电子实验室笔记本电脑、语音助手和其他新兴技术集成，以保护实验室、工作场所和家庭中的化学品用户。
While safe chemical storage and disposal are simple in principle—users should read safety specifications and place chemicals in appropriate cabinets or collection points—high-profile incidents involving improper storage and disposal of chemicals continue to occur. This paper introduces ChemStor, an open-source, automated computational system that can guarantee (mathematically verify a system is correct with respect to its specification), with regard to prescribed constraints, safe storage and disposal of chemicals used in academic, industrial, and domestic settings. ChemStor borrows concepts from formal methods—a branch of computer science capable of mathematically proving a specification or software is correct—to safely store or dispose of chemicals. If two or more chemicals can be combined in the same cabinet without forming possibly dangerous combinations of chemicals (while observing cabinet/shelf space constraints), then ChemStor determines that the storage configuration is safe. Likewise, if chemicals can be added to an existing disposal container without forming possibly dangerous combinations of chemicals (or exceeding the volume of the container), then ChemStor determines that the disposal configuration is safe. ChemStor accomplishes this by first building a chemical interaction graph, a graph that describes which chemicals may interact with each other based on their reactivity groups as determined by the United States Environmental Protection Agency. Next, ChemStor computes the chromatic number of the graph, the smallest number of colors used to color the graph such that no two vertices (chemicals) that share an edge (an interaction) share the same color. ChemStor then assigns all the chemicals of each color to a storage or disposal container after confirming that there is enough space in the container. These steps are encoded into a series of satisfiability modulo theory equations, and ChemStor uses an industry-standard tool to try to find a valid solution to these equations. The result is either a solution which dictates exactly where to store or dispose of each chemical, or an indication that no safe storage or disposal configuration could be found. To demonstrate the feasibility of ChemStor, we used the tool to analyze ten real-world chemical storage and disposal incidents that led to injuries or destruction of property. In each case, ChemStor quickly and successfully identified a proper chemical disposal or storage configuration that would have prevented the incident. In the future, ChemStor may be integrated with electronic laboratory notebooks, voice assistants, and other emerging technology to protect users of chemicals in labs, workplaces, and homes.
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