期刊
JOURNAL OF CHEMICAL EDUCATION
卷 98, 期 7, 页码 2341-2346出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jchemed.1c00128
关键词
Upper-Division Undergraduate; Chemoinformatics; Computer-Based Learning; Problem Solving/Decision Making; Molecular Modeling; Green Chemistry
资金
- Natural Sciences and Engineering Research Council of Canada
- Canada Research Chairs program
- Switchable Solutions Inc.
This exercise allows students to learn about green chemistry principles, QSAR, and virtual screening by finding the greenest chemical in a hypothetical scenario. By generating structure libraries and predicting properties, students improve their ability to select the greenest chemical for an application.
Selecting less hazardous chemicals is a core tenet of green chemistry but is difficult to teach in practice. The upper-year undergraduate or graduate level exercise described here empowers students to make such decisions themselves. Students are tasked with finding the greenest chemical for a specific purpose described in a hypothetical scenario, although the scenario provided in the example could easily be replaced by a scenario related to the instructor's interests or expertise. The scenario specifies the class of chemical (e.g., a trialkylamine), a performance requirement, a safety requirement, and two environmental or health impacts to consider. To complete the exercise, students must generate a library of structures using free molecular structure library-building software and predict the properties of those chemicals using quantitative structure-activity relationship (QSAR) software. Finally, the students review the predicted properties for select compounds that best match the design criteria. This exercise familiarizes students with QSARs and the concept of virtual screening and presents an opportunity for them to think critically about the selection of the greenest chemical for an application.
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