Search the PBPK Model Repository

Quickly find freely available drug and population models in our PBPK model repository.

The models provided have been collated from published examples which authors have shared in our Published Model Collection or developed as part of various global health projects in our Global Health Collection. This search facility searches both model collections simultaneously.

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Found 57 Matches

Darunavir&Ritonavir_V13R2_USFDA_20190719
Compound files from publication: Physiologically Based Pharmacokinetic Modeling for Predicting the Effect of Intrinsic and Extrinsic Factors on Darunavir or Lopinavir Exposure Coadministered With Ritonavir Wagner, C., Zhao, P., Arya, V., Mullick, C., Struble, K. and Au, S (2017). https://doi.org/10.1002/jcph.936 /PMID: 28569994 These two files were used in combination (linked models). Note: Darunavir model also has fu,mic for DDI, and induction parameters for CYP1A that were not captured in Supplemental Table 1. Correction: Ritonavir's pKa2 should be 2.6 instead of 2.8 in Suppl. Table 1. https://accp1.onlinelibrary.wiley.com/doi/full/10.1002/jcph.936
Rosuvastatin_V17R1_ASTAR_20190724
The submitted compound file for Rosuvastatin uses ADAM, Full-PBPK method 2, enzyme kinetics for metabolism and transporter kinetics for the permeability limited liver model and MechKim model. Tissue : Plasma partition coefficients have been modified to include data obtained from rat distribution studies. It has been used together with the unmodified Sim-Healthy Volunteer library file. https://www.ncbi.nlm.nih.gov/pubmed/31079160
Rivaroxaban_V17R1_NationalUniversityofSingapore_20200923
https://dmd.aspetjournals.org/content/47/11/1291/tab-article-info This workspace was developed to recapitulate the magnitude of drug-drug interaction reported between Rivaroxaban and Verapamil as reported by Greenblatt et al. (https://pubmed.ncbi.nlm.nih.gov/29194698/) Note 1: In Table 1 of the publication the Caco-2 Papp (pH 7.4:7.4) was reported as 8 x 10-6 cm/s; however, the Rivaroxaban file in the workspace is using a Caco-2 Papp (pH 7.4:7.4) of 21.8 x 10-6 cm/s. This Papp is in line with the reported scalar in the EXCEL outputs and the Table 1. The obtained Rivaroxaban plasma concentration time profile is in line with the reported Figure 2C in the publication. Note 2: In Table 1 of the publication, input data for Mech KiM are stated; however, the Rivaroxaban file in the workspace is using a User Input for the renal clearance of 3.1 L/h; while the input data for Mech KiM are included in the compound file, they are not activated within the workspace, which is mimicking a DDI with Verapamil and Norverapamil. Note 3: Bile:micelle parameters were changed from 3.4 to 3.5.
Piperaquine

Brand Name(s) include: Eurartesim

Disease: Malaria

Drug Class: Antimalarials

Date Updated: January 2022

Related Files: DHA (partner in fixed dose combination)

The model at-a-glance

  Absorption Model

  • First-Order (dose and food-dependent fa – saved in different models)

  Volume of Distribution

  • Full PBPK (Method 2)
  • Notes: Includes a Kp scalar and Kpadipose

  Route of Elimination

  • CYP3A4 (80%), CYP2C9 (10%), CYP2C19 (10%)

  Perpetrator DDI

  • CYP3A4 Inhibitor

  Validation

  • Two clinical studies with fasted and fed groups at varying dose levels describing single and multiple dose exposure of piperaquine were used to verify the PBPK model. All of the simulated studies were within 1.5-fold of the observed values. 
  • A clinical DDI study where piperaquine was the victim of a CYP3A4-mediated DDI was accurately recovered using the PBPK model as well as a CYP3A4 perpetrator DDI with the sensitive substrate midazolam.

  Limitations

  • Requires separate files for low and high dose due to dose-dependant fa​
  • Cmax overprediction, likely due to formulation differences​
  • Additional verification for DDIs would be ideal although studies are currently not available in literature

  Updates in V19

  • Updated in vitro­ data
  • LogP
  • Converted model to full PBPK with Vss predicted through Method 2

 

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