(419g) New Perspectives On the Integration of Environmental Impacts Within a Molecular Design Framework

Authors: 
Mehrkesh, A., University of Colorado Denver
Karunanithi, A. T., University of Colorado Denver



Computer-aided molecular design (CAMD) is a promising approach that has been widely applied towards the design of optimal molecules for a variety of applications. Typically CAMD methods use structure-property models, such as group contribution models, to predict physico-chemical and thermodynamic properties of interest. Apart from toxicity (if GC or QSPR models are available), explicit consideration of other environmental properties is not currently possible in these methods. However, as sustainable product design is increasingly becoming important one needs to consider holistic environmental impacts at the design stage itself. Life-cycle assessment (LCA) is a technique to assess environmental impacts associated with all the stages of a product's life from cradle-to-grave. Currently life cycle impact assessment methods can only be applied after lead candidate molecules have been designed through methods such as CAMD. This can lead to selection of candidates that are sub-optimal interms of LCA indicators such as global warming potential, human health, and aquaitc ecotoxicity. In this presentation we will explore integration of certain aspects of LCA within the CAMD/CAILD design framework for ionic liquids and molecular compound design. Due to the unique nature of formulation of ionic liquid design problem (CAILD) integration of environmental impacts of upstream processes (production phase) is relatively easy while the features of molecular design problem formulation (CAMD) lends itself to easier inclusion of end-of-life (downstream) impacts. Eventhough integration of complete LCA details within CAMD/CAILD framework is currently not possible we believe that inclusion of partial LCA information would lead to more sustainable design of molecules and products.