modelC03BD01
Extends from Pharmacokinetic.Models.PK_1C_enteral.
Information
| name: | Theobromine | |
| ATC code: | C03BD01 | route: | oral |
| compartments: | 1 | |
| dosage: | 500 | mg |
| volume of distribution: | 0.63 | L |
| clearance: | 2.24 | mL/min/kg |
| other parameters in model implementation | ||
Theobromine is a methylxanthine alkaloid naturally found in cacao beans and chocolate products. It is known for its mild stimulant effects, bronchodilator action, and diuretic properties, acting similarly but less potently than caffeine. Theobromine is not widely used as a pharmaceutical agent today and does not have major current medical indications; it is most relevant for its presence in food. It is not approved as a prescription medication in most countries.
Pharmacokinetics
Pharmacokinetics reported in healthy adult volunteers after single oral dose.
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)