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Automated workflows for modelling chemical fate, kinetics and toxicity.

Benito, JVS and Paini, A and Richarz, A-N and Meinl, T and Berthold, MR and Cronin, MTD and Worth, AP (2017) Automated workflows for modelling chemical fate, kinetics and toxicity. Toxicology In Vitro. ISSN 0887-2333

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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.

Item Type: Article
Uncontrolled Keywords: 1115 Pharmacology And Pharmaceutical Sciences
Subjects: Q Science > QA Mathematics > QA76 Computer software
Q Science > QD Chemistry
Divisions: Pharmacy & Biomolecular Sciences
Publisher: Elsevier
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Date Deposited: 28 Mar 2017 10:44
Last Modified: 07 Sep 2017 17:16
DOI or Identification number: 10.1016/j.tiv.2017.03.004
URI: http://researchonline.ljmu.ac.uk/id/eprint/6137

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