A Framework for the Integration of Holistic Sustainability Assessment in Computer-Aided Molecular Design

We propose the integration of a holistic sustainability assessment framework in computer-aided molecular design (CAMD). The framework enables the assessment of life cycle (LCA) and safety, hazard and environmental (SHE) impacts from cradle-to-gate of chemicals designed through CAMD. It enables the calculation of an overall of 14 sustainability-related indices, with some of them aggregating several impact categories. Lack of models and data gaps in property prediction are addressed systematically through a data mining approach which exploits on-line similarity assessment with existing molecules for which data exist or can be predicted. The framework is implemented both simultaneously with CAMD or after CAMD to assess the designed solvents. A case study is presented on the design of phase-change solvents for chemisorption-based post-combustion CO2 capture. Results indicate that the proposed approach enables the identification of verifiably useful phase-change solvents which exhibit favourable performance trade-offs compared to a reference CO2 capture solvent