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 -