Evaluation of EHS hazard and sustainability metrics during early process design stages using principal component analysis

A principal component analysis (PCA) based methodology accounting for EHS hazard and sustainability metrics has been recently proposed in literature (Srinivasan and Nhan, 2008) to deal with the subjective weighting problem of existing index-based methods. In this study we evaluate the potential use of the PCA-based method during early phases of process design in the problem of selection between various synthesis paths, also called chemical routes, for the production of chemical compounds. The study also focuses on the impact of the methodology settings on the obtained chemical route rankings and their interpretation. Two case studies have been performed regarding the production of 4-(2-methoxyethyl)-phenol (MEP) and methyl methacrylate (MMA) using fifteen different evaluation categories capturing various sustainability metrics. The PCA-based method identified the most promising chemical routes as well as the most important evaluation categories. The necessity for normalization of the raw data was demonstrated, without the method being very sensitive to the type of normalization. Moreover, the effect of the transition approach from chemical step to chemical route scores is discussed. The results of the PCA-based method are also compared with an index-based method (Koller et al., 2000) sharing the same evaluation categories, as well as with other index-based frameworks in order to reveal the extent of similarities.

► Comparison of PCA with EHS/sustainability assessment index based methods.
► Analysis of PCA settings and study of their impact on ranking process alternatives.
► Analysis of methods for multi-step chemical synthesis score assignment.
► Comparison with other scholars in 2 case studies using 15 evaluation categories.
► Identification and sensitivity of important evaluation categories using PCA loadings.