دورية أكاديمية
Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches
| العنوان: | Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches |
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| المؤلفون: | Lorenz, Stefanie, Amsel, Ann Kathrin, Puhlmann, Neele, Reich, Marco, Olsson, Oliver, Kümmerer, Klaus |
| المصدر: | Lorenz , S , Amsel , A K , Puhlmann , N , Reich , M , Olsson , O & Kümmerer , K 2021 , ' Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches ' , ACS Sustainable Chemistry and Engineering , vol. 9 , no. 37 , pp. 12461-12475 . https://doi.org/10.1021/acssuschemeng.1c03070Test |
| سنة النشر: | 2021 |
| المجموعة: | Leuphana University of Lüneburg: Forschungsindex FOX |
| مصطلحات موضوعية: | (Q)SAR, Benign by Design, Degradation, Environment, In silico tools, Mineralization, Planetary Boundary, Toxic-Free, Toxicity, /dk/atira/pure/core/keywords/559804261, Chemistry |
| الوصف: | 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. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| DOI: | 10.1021/acssuschemeng.1c03070 |
| الإتاحة: | https://doi.org/10.1021/acssuschemeng.1c03070Test http://fox.leuphana.de/portal/de/publications/toward-application-and-implementation-of-in-silico-tools-and-workflows-within-benign-by-design-approachesTest(775bdf63-bd1c-4211-9dc7-9c64276db7fc).html http://www.scopus.com/inward/record.url?scp=85115129505&partnerID=8YFLogxKTest https://www.mendeley.com/catalogue/2f6b48de-a54d-34cd-abf9-0477dc0da9b6Test/ |
| حقوق: | info:eu-repo/semantics/closedAccess |
| رقم الانضمام: | edsbas.31DBD04F |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/acssuschemeng.1c03070 |
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