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.
Highlights
Future human safety assessments will rely increasingly on the use of multi-scale models, such as Physiologically-Based Kinetic / Dynamic (PBK/D) models and Virtual Cell Based Assay (VCBA) models to calculate internal concentrations and perform extrapolations such as in vitro to in vivo extrapolation (IVIVE)
In this study, we have illustrated step by step how the physiologically based kinetic (PBK) models, virtual cell based assay (VCBA), and the IVIVE approaches were implemented in KNIME
In the decision-making context, the VCBA can be combined with PBK models to support the risk assessment of chemicals, for example by carrying out in vitro in vivo extrapolation (IVIVE) of no effect exposure levels (Yoon et al, 2012, 2014; Groothuis et al, 2013; Gajewska et al, 2015; Hamon et al, 2015; Heikkinen et al, 2013; Wetmore et al, 2015)
Summary
Future human safety assessments will rely increasingly on the use of multi-scale models, such as Physiologically-Based Kinetic / Dynamic (PBK/D) models and Virtual Cell Based Assay (VCBA) models to calculate internal concentrations and perform extrapolations such as in vitro to in vivo extrapolation (IVIVE). These biologically-based models will be coupled with chemistry-based prediction models that automate the generation of key input parameters such as physicochemical properties. The development of computational tools and predictive models to support the safety assessment of chemicals, in particular cosmetics-related substances, was the goal of the EU COSMOS project (http://www.cosmostox.eu/), with the aim to making the models publicly available in a user-friendly format. In addition the model takes into account the experimental conditions (i.e. well shape)
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