We propose an approach for the simultaneous consideration of a holistic sustainability assessment framework in computer-aided molecular design (CAMD). The framework supports the assessment of life cycle (LCA) and safety, hazard and environmental (EHS) impacts from cradle-to-gate of chemicals designed through CAMD. It enables the calculation of a total of 11 sustainability-related indicators, aggregating several impact categories. A lack of models and data gaps in property prediction are addressed through a data mining approach which deploys on-line similarity assessment against existing molecules. The LCA and EHS assessment are conducted 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. The proposed approach identifies verifiably useful phase-change solvents that exhibit favourable performance trade-offs compared to a reference CO₂ capture solvent. The on-line use in CAMD of sustainability criteria favours the design of hydroxyl-containing solvents.

我们提出了一种在计算机辅助分子设计（CAMD）中同时考虑整体可持续性评估框架的方法。该框架支持评估生命周期（LCA）以及通过CAMD设计的从摇篮到大门的化学品对安全，危害和环境（EHS）的影响。它可以计算总共11个与可持续性相关的指标，汇总了几个影响类别。通过数据挖掘方法解决了属性预测中缺乏模型和数据缺口的问题，该方法针对现有分子部署了在线相似性评估。与CAMD同时或在CAMD之后进行LCA和EHS评估，以评估设计的溶剂。案例研究了基于化学吸附的燃烧后CO ₂相变溶剂的设计捕获。所提出的方法确定了可证实有用的相变溶剂，与参考CO ₂捕获溶剂相比，它们表现出良好的性能折衷。在CAMD中可持续性标准的在线使用有利于含羟基溶剂的设计。