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Comparison of 12 Software Packages for Modeling Kinetics: ModelMaker Demonstration

A demonstration by Claude Beigel, PhD, on using ModelMaker to test software packages for exposure assessment kinetics modeling. Results show similarity across packages when following general recommendations. The demonstration includes input data, optimization settings, results, and graphical outputs.

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Comparison of 12 Software Packages for Modeling Kinetics: ModelMaker Demonstration

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  1. Software Packages ModelMaker Demonstration Claude Beigel, PhD. Exposure Assessment Senior Scientist Research Triangle Park, USA

  2. FOCUS Kinetics Workgroup Ring Test • Twelve different software packages tested on example data sets • ACSL, Excel, Kinetica, Berkeley-Madonna, Mathematica, MatLab, ModelMaker, ModelManager, Prism, Statistica, Tablecurve 2D, Topfit • Conclusions • Results obtained were very similar as long as same general recommendations were followed (e.g. M0 free, unweighted fit) • Results independent of software tool used • No specific recommended package, method and documentation important, not package used

  3. Demonstration with ModelMaker • Example 2, parent FOMC and metabolite SFO

  4. Demonstration with ModelMaker • Differential equations used to describe flows between compartments

  5. Demonstration with ModelMaker • Input data (example 2)

  6. Demonstration with ModelMaker • Optimization settings

  7. Demonstration with ModelMaker • Optimization results

  8. Demonstration with ModelMaker • Graphical output

  9. Demonstration with ModelMaker • Estimated DT50 and DT90 values KinGUI results (metabolite): DT50 = 34.7; DT90 = 115.2

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