Toward a More Holistic Framework for Solvent Selection
Toward a More Holistic Framework for Solvent Selection
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DOI：
10.1021/acs.oprd.6b00015
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发表时间：
2016-04-01
影响因子：
3.4
通讯作者：
Adlington, Neil K.
中科院分区：
文献类型：
--
作者：
Diorazio, Louis J.;Hose, David R. J.;Adlington, Neil K.
已经开发了一种交互式工具，以促进溶剂选择，从而能够考虑化学功能、物理性质、监管问题和安全/健康/环境(SHE)影响。在筛选实验之前，可以确定合适的溶剂，而不太理想的溶剂可以在已建立的过程中替换。一旦确定了入围名单，数据就可以定义实验程序，或者被输出到分子性质预测工具，以通过例如溶解度和分配来评估适合性。
An interactive tool has been developed to facilitate solvent selection, allowing consideration of chemical functionality, physical properties, regulatory concerns, and safety/health/environmental (SHE) impact. Appropriate solvents can be identified prior to screening experiments, and less desirable solvents can be replaced in established processes. Once a shortlist has been identified, the data can define experimental programs or else be exported to a molecular properties prediction tool to assess suitability through, e.g., solubility and partitioning.