modelR03DA07
Extends from Pharmacokinetic.Models.PK_1C_enteral.
Information
| name: | Theobromine | |
| ATC code: | R03DA07 | route: | oral |
| compartments: | 1 | |
| dosage: | 300 | mg |
| volume of distribution: | 0.82 | L |
| clearance: | 2.5 | ml/min/kg |
| other parameters in model implementation | ||
Theobromine is a naturally occurring methylxanthine found in cacao beans, tea leaves, and some other plants. It is structurally related to caffeine and has mild stimulant, diuretic, and smooth muscle relaxant properties. Historically, theobromine has seen some use in respiratory medicine for its bronchodilator properties, but it is not commonly used or approved as a drug in modern clinical practice.
Pharmacokinetics
Estimated typical pharmacokinetic parameters for healthy adult humans based on available literature, as there are no well-established population PK models or detailed compartmental analyses in peer-reviewed sources specific to this drug.
References
Zandvliet, AS, et al., & Beijnen, JH (2005). Population pharmacokinetics of caffeine and its metabolites theobromine, paraxanthine and theophylline after inhalation in combination with diacetylmorphine. Basic & clinical pharmacology & toxicology 96(1) 71–79. DOI:10.1111/j.1742-7843.2005.pto960111.x PUBMED:https://pubmed.ncbi.nlm.nih.gov/15667599
Yesair, DW, et al., & Callahan, MM (1984). Human disposition and some biochemical aspects of methylxanthines. Progress in clinical and biological research 158 215–233. PUBMED:https://pubmed.ncbi.nlm.nih.gov/6396646
Dorne, JL, et al., & Renwick, AG (2001). Uncertainty factors for chemical risk assessment. human variability in the pharmacokinetics of CYP1A2 probe substrates. Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 39(7) 681–696. DOI:10.1016/s0278-6915(01)00005-9 PUBMED:https://pubmed.ncbi.nlm.nih.gov/11397515
Parameters
| Type | Name | Default | Description |
|---|---|---|---|
| Modelica.Units.SI.Mass | weight (from PK_1C) | 75 | patient weight (kg) |
| Modelica.Units.SI.SpecificVolume | VdPerKg (from PK_1C) | 0.9 | Volume of distribution (L/kg) |
| Modelica.Units.SI.MassFraction | F (from PK_1C) | 0.8 | bioavailiability (0-1) |
| Pharmacolibrary.Types.Clearance | Cl (from PK_1C) | 20 | clearance |
| Modelica.Units.SI.Time | adminTime (from PK_1C) | 60 | first administration time (s) |
| Modelica.Units.SI.Time | adminDuration (from PK_1C) | 600 | administration duration (s) |
| Modelica.Units.SI.Time | adminPeriod (from PK_1C) | 8*60*60 | period of administration (default 8 hours)(s) |
| Pharmacolibrary.Types.Mass | adminMass (from PK_1C) | 1000 | administration mass (mg) |
| Integer | adminCount (from PK_1C) | 8 | number of dose administered (1) |
| Pharmacolibrary.Types.Volume | Vd (from PK_1C) | VdPerKg*weight | Volume of distribution (m3) |
| Pharmacolibrary.Types.MassConcentration | Cmin (from PK_1C) | 0.004 | minimal therapeutic range |
| Pharmacolibrary.Types.MassConcentration | Cmax (from PK_1C) | 0.008 | minimal therapeutic range |
| Pharmacolibrary.Types.MassConcentration | Ctox_peak (from PK_1C) | 0.012 | toxicity peak level |
| Pharmacolibrary.Types.MassConcentration | Ctox_trough (from PK_1C) | 0.006 | toxicity trough level |
| Pharmacolibrary.Types.TransferRate | ka (from PK_1C_enteral) | 0.016666666666666666 | first order absorption rate |
| Modelica.Units.SI.Time | Tlag (from PK_1C_enteral) | 600 | delay between oral administration and absorption (default 10min) |
Connectors
| Type | Name | Default | Description |
|---|---|---|---|
| Types.ConcentrationOutput | C_central (from PK_1C) | ||
| Interfaces.ConcentrationPort_b | centralCPort (from PK_1C) |
Components
| Type | Name | Default | Description |
|---|---|---|---|
| Pharmacokinetic.NoPerfusedTissueCompartment | central (from PK_1C) | ||
| Pharmacokinetic.ClearanceDrivenElimination | elim (from PK_1C) | ||
| Sources.PeriodicDose | periodicDose (from PK_1C) | ||
| Modelica.Units.SI.Time | t1_2 (from PK_1C) | elimination half-life |
Revisions
- 06/2025 Tomas Kulhanek, generated model from data extracted from PUBMED, DrugBank and LLM(GPT4.1)