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

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.