Critical Evaluation of Published Algorithms for Determining Environmental and Hazard Impact Green Metrics of Chemical Reactions and Synthesis Plans

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• 作者：John Andraos ; Melanie L. Mastronardi ; Laura B. Hoch ; Andrei Hent
• 刊名：ACS Sustainable Chemistry & Engineering
• 出版年：2016
• 出版时间：April 4, 2016
• 年：2016
• 卷：4
• 期：4
• 页码：1934-1945
• 全文大小：686K
• ISSN：2168-0485

文摘

In this paper, we analyze six published algorithms that evaluate environmental and hazard impact green metrics. The methods are compared and contrasted on a common set of chemical reactions and synthesis plans. The relative greenness of four reaction procedures to prepare iron(II)oxalate dihydrate and three industrial preparations of aniline are examined. We also examine the organic syntheses preparations of 2,2-diethoxy-1-isocyanoethane, thiete 1,1-dioxide, and ethyl phenylcyanopyruvate that we previously evaluated by material efficiency. We discuss the merits and limitations of all algorithms with respect to quality of calculation outputs, visualization, and ease of use.