Title: Automated workflows for modelling chemical fate, kinetics and toxicity
Authors: SALA BENITO JOSE'PAINI ALICIARICHARZ ANDREAMEINL THORSTENBERTHOLD MCRONIN MARKWORTH ANDREW
Citation: TOXICOLOGY IN VITRO vol. 45 no. part 2 p. 249-257
Publisher: PERGAMON-ELSEVIER SCIENCE LTD
Publication Year: 2017
JRC N°: JRC105769
ISSN: 0887-2333
URI: http://www.sciencedirect.com/science/article/pii/S0887233317300681
http://publications.jrc.ec.europa.eu/repository/handle/JRC105769
DOI: 10.1016/j.tiv.2017.03.004
Type: Articles in periodicals and books
Abstract: Automation is universal in today's society, from operating equipment such as machinery, in factory processes, to self-parking automobile systems. While these examples show the efficiency and effectiveness of automated mechanical processes, automated procedures that support the chemical risk assessment process are still in their infancy. Future human safety assessments will rely increasingly on the use of automated models, such as physiologically based kinetic (PBK) and dynamic models and the virtual cell based assay (VCBA). These biologically-based models will be coupled with chemistry-based prediction models that also automate the generation of key input parameters such as physicochemical properties. The development of automated software tools is an important step in harmonising and expediting the chemical safety assessment process. In this study, we illustrate how the KNIME Analytics Platform can be used to provide a user-friendly graphical interface for these biokinetic models, such as PBK models and VCBA, which simulates the fate of chemicals in vivo within the body and in vitro test systems respectively.
JRC Directorate:Health, Consumers and Reference Materials

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