Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches
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In: ACS Sustainable Chemistry and Engineering, Vol. 9, No. 37, 20.09.2021, p. 12461-12475.
Research output: Journal contributions › Journal articles › Research › peer-review
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TY - JOUR
T1 - Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches
AU - Lorenz, Stefanie
AU - Amsel, Ann Kathrin
AU - Puhlmann, Neele
AU - Reich, Marco
AU - Olsson, Oliver
AU - Kümmerer, Klaus
PY - 2021/9/20
Y1 - 2021/9/20
N2 - 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.
AB - 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.
KW - (Q)SAR
KW - Benign by Design
KW - Degradation
KW - Environment
KW - In silico tools
KW - Mineralization
KW - Planetary Boundary
KW - Toxic-Free
KW - Toxicity
KW - Chemistry
UR - http://www.scopus.com/inward/record.url?scp=85115129505&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/2f6b48de-a54d-34cd-abf9-0477dc0da9b6/
U2 - 10.1021/acssuschemeng.1c03070
DO - 10.1021/acssuschemeng.1c03070
M3 - Journal articles
AN - SCOPUS:85115129505
VL - 9
SP - 12461
EP - 12475
JO - ACS Sustainable Chemistry and Engineering
JF - ACS Sustainable Chemistry and Engineering
SN - 2168-0485
IS - 37
ER -