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Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2021-08-31 , DOI: 10.1021/acssuschemeng.1c03070 Stefanie Lorenz 1 , Ann-Kathrin Amsel 1, 2 , Neele Puhlmann 1 , Marco Reich 1 , Oliver Olsson 1 , Klaus Kümmerer 1, 2
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2021-08-31 , DOI: 10.1021/acssuschemeng.1c03070 Stefanie Lorenz 1 , Ann-Kathrin Amsel 1, 2 , Neele Puhlmann 1 , Marco Reich 1 , Oliver Olsson 1 , Klaus Kümmerer 1, 2
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To avoid adverse side effects of chemicals, pharmaceuticals, and their transformation products (TPs) in the environment, substances should be designed to fully mineralize in the environment at their end-of-life while ensuring a degree of stability as needed for their application. These considerations should be implemented at the very beginning of chemical’s and pharmaceutical’s design (Benign by Design, BbD) to meet requirements set by planetary boundaries and upcoming legal frameworks (e.g., “Chemicals Strategy for Sustainability towards a Toxic-Free Environment” by the European Commission (EC)). In silico tools are already being implemented in the drug discovery process and the assessment of chemicals and pharmaceuticals. The advantage of which is avoiding or at least minimizing animal testing and chemical waste due to experimental testing as well as reducing the time to market. However, in the literature, there are just a few examples of how in silico tools could be implemented in the BbD process. Therefore, this study suggests a workflow supporting practitioners designing new environmentally mineralizing chemicals and pharmaceuticals. This would also result in a much faster and less expensive process than starting with repetitive synthesis and subsequent experimental testing to improve the compounds’ properties.
中文翻译：
在 Benign by Design Approaches 中应用和实现 in Silico 工具和工作流
为避免化学品、药物及其转化产物 (TP) 在环境中产生不良副作用，物质应设计为在其使用寿命结束时在环境中完全矿化，同时确保其应用所需的一定程度的稳定性。这些考虑因素应在化学品和制药设计（Benign by Design，BbD）的一开始就实施，以满足行星边界和即将出台的法律框架（例如，欧洲联盟的“化学品可持续发展战略”）设定的要求。委员会 (EC))。电脑模拟已经在药物发现过程和化学品和药物评估中使用了工具。其优点是避免或至少最大限度地减少由于实验测试而导致的动物测试和化学废物，以及缩短上市时间。然而，在文献中，只有几个例子说明了如何在BbD 过程中实施 in silico工具。因此，这项研究提出了支持从业者设计新的环境矿化化学品和药物的工作流程。与从重复合成和随后的实验测试开始以改善化合物的性质相比，这也将导致更快和更便宜的过程。
更新日期：2021-09-20
中文翻译：
在 Benign by Design Approaches 中应用和实现 in Silico 工具和工作流
为避免化学品、药物及其转化产物 (TP) 在环境中产生不良副作用，物质应设计为在其使用寿命结束时在环境中完全矿化，同时确保其应用所需的一定程度的稳定性。这些考虑因素应在化学品和制药设计（Benign by Design，BbD）的一开始就实施，以满足行星边界和即将出台的法律框架（例如，欧洲联盟的“化学品可持续发展战略”）设定的要求。委员会 (EC))。电脑模拟已经在药物发现过程和化学品和药物评估中使用了工具。其优点是避免或至少最大限度地减少由于实验测试而导致的动物测试和化学废物，以及缩短上市时间。然而，在文献中，只有几个例子说明了如何在BbD 过程中实施 in silico工具。因此，这项研究提出了支持从业者设计新的环境矿化化学品和药物的工作流程。与从重复合成和随后的实验测试开始以改善化合物的性质相比，这也将导致更快和更便宜的过程。
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