Aspirin PBPK Models — Rat and Human, Non-Pregnant and Pregnant

This repository contains the PK-Sim/MoBi (Open Systems Pharmacology / OSP Suite) project files, source data, and analysis code underlying the aspirin/salicylic acid (SA) PBPK modeling work reported in [Work Package 7 & 8 Report — Physiologically Based Kinetic (PBK) Models for Aspirin]. It is made publicly available in fulfillment of the Global Access commitments of the funding grant.

License

This repository is released under the GPL 2.0 license. See LICENSE for details.

Disclaimer

This work product was developed and is made publicly available by ESQlabs GmbH under Grant INV-089180, with funding from the Gates Foundation.

ESQlabs is solely responsible for the scientific content of this work, including its methodology, assumptions, implementation, documentation, analyses, and conclusions. The work represents the state of development achieved under the grant and is provided as-is for research and informational purposes.

The models and associated outputs have not been independently verified, validated, or qualified by the Gates Foundation for clinical, regulatory, product-development, or patient-care decision-making. Publication of this work, and acknowledgment of Foundation funding, should not be interpreted as endorsement by the Gates Foundation of the scientific methods, model performance, conclusions, or fitness of the work for any particular purpose.

Users are responsible for independently evaluating the work, its assumptions, limitations, applicability, and fitness for their intended use. ESQlabs should be contacted regarding any questions, corrections, maintenance, or further development of the work.

Repository contents

File / folder	Description
Reports/WP7_WP8_Report_v5.pdf	The full closeout report: methods, parameter provenance, datasets, validation results, disclosed limitations, and the complete reproducibility guide referenced throughout this README.
Project files/Aspirin PBPK_human.pksim5 Project files/Aspirin PBPK_rat.pksim5	Runnable non-pregnant PK-Sim project files (human and rat).
Project files/HumanPregnancyModel.mbp3 Project files/RATPregnancyModel.mbp3	Runnable pregnant MoBi project files (human and rat).
Data/Digitized Figures/TimeValuesData_forPKML.xlsx	Digitized source data underlying all calibration/validation comparisons, one sheet per study.
Code/Fu_scale_code.R	Calculates gestational-age-specific fraction-unbound values for the pregnant models.
Plot code/	R workflow used to run scenarios and generate all figures and performance tables.

For full descriptions, file-by-file usage notes, and the complete reproducibility guide, see Reports/WP7_WP8_Report_v5.pdf.

Requirements

• PK-Sim and MoBi (Open Systems Pharmacology / OSP Suite) — version 12.3
• R, with packages: esqlabsR, ESQapp, ggplot2, dplyr, DescTools, readxl, tlf, purrr, tidyr, writexl

How to reproduce reported results

For full file descriptions, the complete build order, the parameter identification method, and known factors affecting exact reproduction (e.g., IVIVE-constrained fitting ranges, fixed-time-window PK-parameter calculations), see Reports/WP7_WP8_Report_v5.pdf.

1. Open the non-pregnant .pksim5 files directly in PK-Sim to inspect or re-run the non-pregnant models.
2. Open the pregnant .mbp3 files directly in MoBi to inspect or re-run the pregnant models.
3. Use Fu_scale_code.R to recalculate gestational-age-specific fraction-unbound values if modifying the pregnant models.
4. Use the Plot code/ workflow to regenerate all figures and fold-difference/performance tables reported in the manuscript.

Dissemination of the project

1st International PBPK Conference 2026

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