Solvents come in many shapes and types. Looking for solvents for a specific application can be hard, and looking for green alternatives for currently used nonbenign solvents can be even harder. We describe a new methodology for solvent selection and substitution, by applying Artificial Intelligence (AI) software to cluster a database of solvents based on their physical properties. The solvents are processed by a neural network, the Self-organizing Map of Kohonen, which results in a 2D map of clusters. The resulting clusters are validated both chemically and statistically and are presented in user-friendly visualizations by the SUSSOL (Sustainable Solvents Selection and Substitution Software) software. The software helps the user in exploring the solvent space and in generating and evaluating a list of possible alternatives for a specific solvent. The alternatives are ranked based on their safety, health, and environment scores. Cases are discussed to demonstrate the possibilities of our approach and to show that it can help in the search for more sustainable and greener solvents. The SUSSOL software makes intuitive sense and in most case studies, the software confirms the findings in literature, thus providing a sound platform for selecting the most sustainable solvent candidate.

中文翻译：

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SUSSOL——使用人工智能进行更环保的溶剂选择和替代

溶剂有多种形状和类型。为特定应用寻找溶剂可能很难，而为当前使用的非良性溶剂寻找绿色替代品可能更难。我们描述了一种溶剂选择和替代的新方法，通过应用人工智能 (AI) 软件根据溶剂的物理特性对溶剂数据库进行聚类。溶剂由神经网络（Kohonen 的自组织图）处理，从而生成簇的二维图。由此产生的集群经过化学和统计验证，并通过 SUSSOL（可持续溶剂选择和替代软件）软件以用户友好的可视化方式呈现。该软件可帮助用户探索溶剂空间，并生成和评估特定溶剂的可能替代品列表。备选方案根据其安全、健康和环境得分进行排名。讨论案例以展示我们方法的可能性，并表明它可以帮助寻找更可持续和更环保的溶剂。SUSSOL 软件具有直观意义，在大多数案例研究中，该软件证实了文献中的发现，从而为选择最可持续的溶剂候选者提供了一个良好的平台。