Automated workflows for modelling chemical fate, kinetics and toxicity

Autor: Andrew Worth, Alicia Paini, Michael R. Berthold, Mark T. D. Cronin, J.V. Sala Benito, Thorsten Meinl, Andrea-Nicole Richarz
Rok vydání: 2015
Předmět:
Zdroj: Toxicology in Vitro
ISSN: 1879-3177
0887-2333
Popis: 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.
Highlights • The VCBA is a mathematical model that simulates in vitro fate of chemicals and the corresponding cellular effect. • The VCBA has been implemented in an open access web-based KNIME platform for ease of use. • KNIME Analytics Platform can be used to provide a user-friendly graphical interface for biokinetic models.
Databáze: OpenAIRE
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