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Automated workflows for modelling chemical fate, kinetics and toxicity.


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.

SUBMITTER: Sala Benito JV 

PROVIDER: S-EPMC5745146 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature

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Automated workflows for modelling chemical fate, kinetics and toxicity.

Sala Benito J V JV   Paini Alicia A   Richarz Andrea-Nicole AN   Meinl Thorsten T   Berthold Michael R MR   Cronin Mark T D MTD   Worth Andrew P AP  

Toxicology in vitro : an international journal published in association with BIBRA 20170318 Pt 2


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 vir  ...[more]

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