caffeine
Enable an AI agent to recognise caffeine, assess the identity and condition of a particular quantity, and determine which handling, formulation or transfer actions are supported by evidence.
Research draft, second pass
A second pass drafted this model: the structure a model of this thing needs, and what is known about it in the world. The line under this one says how the second half was obtained - researched against sources, or recalled without web access, in which case nothing here was read anywhere and every claim is a lead to verify. Unreviewed either way.
Researched by: Codex + Grok
Purpose and description
Enable an AI agent to recognise caffeine, assess the identity and condition of a particular quantity, and determine which handling, formulation or transfer actions are supported by evidence.
Caffeine is the xanthine alkaloid 1,3,7-trimethylxanthine, a competitive antagonist at adenosine A1 and A2A receptors, that occurs in Coffea, Camellia, Theobroma, Paullinia, Ilex and related plants and is isolated or synthesised as an anhydrous crystalline solid for use as a food flavour, CNS stimulant, analgesic adjuvant and neonatal respiratory stimulant.
It can be Request or compare identity testing that discriminates caffeine from related methylxanthines.; Calculate caffeine quantities and dilutions from supported assay, concentration and measurement bases.; Select sampling, weighing, dissolution or transfer actions consistent with the material's documented form and handling requirements.; Compare a caffeine lot with the specification required for a proposed formulation or analytical use.; Quarantine or route material for reassessment when identity, concentration, contamination or condition evidence is inadequate.; Link caffeine quantities into product and exposure models while preserving their measurement basis..
Distinguishing features
Require identity evidence consistent with 1,3,7-trimethylxanthine; a methylxanthine-family label alone does not distinguish caffeine from theobromine or theophylline.
Use molecular formula C8H10N4O2 as a consistency check, while requiring structural or analytical evidence because formula alone does not establish identity.
Distinguish caffeine substance from a caffeine-containing extract or beverage by recording the surrounding matrix and measured caffeine fraction.
Distinguish anhydrous caffeine, hydrated material and caffeine-containing preparations through declared composition and suitable analytical evidence; do not treat their gross masses as interchangeable caffeine masses.
Scope
+ Chemical identity and evidence distinguishing caffeine from related methylxanthines
+ Physical form and composition of an identified caffeine sample or lot
+ Caffeine quantity, concentration and the basis of each measurement
+ Source, processing history and evidence supporting grade or purity claims
+ Condition and constraints governing storage, handling, formulation and transfer
- Complete composition and quality of coffee, tea, energy drinks and other caffeine-containing products
- Cultivation and biology of plants that produce caffeine
- Individual consumption histories, metabolism, symptoms and clinical treatment
- Manufacturing equipment and complete extraction or synthesis processes
- Commercial orders, inventory accounting and transport operations
- Legal rules themselves, which belong to jurisdictional models referenced for a particular use
Characteristics
- Identity assignment
- Declared caffeine identity, identifiers and supporting analytical evidence Prevents a label or nonspecific methylxanthine result from being treated as confirmed caffeine.
- Material presentation
- Isolated solid, solution, extract constituent or other specified mixture constituent Determines whether an action concerns caffeine itself or a host material.
- Solid form and hydration
- Reported solid form, hydration status, method and unknown status Supports interpretation of mass, assay and formulation behaviour.
- Caffeine amount
- mg, g or mol of caffeine with uncertainty and calculation basis Separates caffeine quantity from the total mass of its container or preparation.
- Caffeine concentration
- mg/mL, mg/g, mol/L or explicitly defined mass fraction Allows defensible dilution and transfer calculations without confusing concentration with total amount.
- Assay and impurity profile
- Caffeine assay on a stated basis; named impurities and their concentrations or reporting limits Determines whether the material meets the requirements of an intended use.
- Origin and processing lineage
- Links to supplier, lot, extraction or synthesis route, and subsequent processing records Makes origin claims traceable without using origin as a substitute for chemical identity.
- Observed material condition
- Recorded observations of moisture, clumping, dissolution, precipitation or contamination, with observation time Identifies conditions that may require reassessment before weighing, sampling or formulation.
- Use qualification
- Links to an intended use, applicable specification, test results and release decision Prevents suitability for one application from being assumed for another.
Also called
Where this came from
wikidata · CC0 1.0
Also registered as vr.tr.caffeine
Drafted structure
Bundle to layer to finding to question, as the second pass will find it: 6 bundles · 11 layers · 18 findings · 28 questions.
Caffeine identity and boundaries Establishes that the represented substance is caffeine and identifies the material boundary around it.
Caffeine is easily conflated with related methylxanthines, stimulant effects or the products that contain it.
Molecular identification
Records the chemical assignment and the evidence needed to discriminate caffeine.
Caffeine identity evidence
Capture the declared identity, reference material and analytical evidence, preserving the distinction between declaration and confirmation.
- What evidence identifies this material as 1,3,7-trimethylxanthine rather than another methylxanthine? definition
- Which method and reference support the identity assignment, and what interfering compounds can that method distinguish? measurement
Substance and preparation boundary
Separates caffeine from its host matrix and from preparations whose names include caffeine.
Represented caffeine entity
Specify whether the record concerns isolated caffeine or the caffeine constituent of a larger material.
- Does this record represent isolated caffeine, caffeine in a solution, or caffeine within a botanical or formulated mixture? boundary
- If the preparation includes water or other components, which mass and composition belong to caffeine and which belong to the preparation model? boundary
Caffeine form and condition Records the physical state relevant to measuring and using a caffeine material.
A solid powder, hydrated material and dissolved caffeine require different interpretations of mass and different preparation actions.
Solid form and moisture
Captures the declared and observed state of solid caffeine.
Solid state basis
Record hydration, moisture and powder condition without inferring them from appearance alone.
- What evidence establishes the caffeine material's hydration or solid form, and what remains uncharacterised? measurement
- What moisture measurement or observed clumping requires reassessment of sampling, weighing or the assay basis? action
Dissolved state
Describes caffeine's state within a solvent or formulation under recorded conditions.
Dissolution and precipitation status
Capture whether the assigned caffeine quantity is dissolved and whether that state supports representative transfer.
- For the recorded solvent composition, temperature and caffeine concentration, what evidence shows complete dissolution or remaining solids? measurement
- Has storage or a formulation change produced precipitation that requires mixing, reassay or a revised transfer procedure? action
Caffeine quantity and assay Makes caffeine amounts interpretable across solids, solutions and mixtures.
Gross material mass, caffeine mass, dry-basis assay and solution concentration cannot safely substitute for one another.
Amount and concentration basis
Records quantities with the denominators and corrections needed for calculations.
Interpretable caffeine quantity
Attach units, sample boundary, assay basis and uncertainty to each caffeine quantity.
- Is the stated quantity gross material mass, caffeine mass or caffeine concentration, and what is its denominator? measurement
- What assay, moisture or preparation-composition correction is required to calculate the caffeine amount available for transfer? action
Analytical selectivity and sampling
Establishes what a caffeine measurement demonstrates about the sampled material.
Representative caffeine assay
Record method selectivity, calibration and sampling limits before treating a result as representative of a lot or mixture.
- How does the assay separate caffeine response from related methylxanthines and matrix interference? measurement
- Which sample, sampling procedure and calibration evidence support applying this caffeine result to the represented material? provenance
Caffeine origin and quality Connects source and processing claims to evidence about the actual caffeine material.
Extracted and synthesised caffeine may share chemical identity while having different documented histories and impurity profiles.
Origin claim traceability
Preserves the evidence behind extraction, synthesis and source claims.
Documented caffeine lineage
Link the caffeine lot to source and processing records without deriving purity or suitability from an origin label.
- Which records support a botanical extraction, synthesis or other origin claim for this caffeine lot? provenance
- Which purification, blending or repackaging steps connect the supplied lot to the material currently represented? provenance
Purity and use specification
Tests grade and suitability claims against an identified specification.
Supported caffeine grade
Record caffeine assay and relevant impurity results against the requirements of a specific intended use.
- Which specification and version define the claimed caffeine grade, and which lot-specific results demonstrate conformity? provenance
- Which related methylxanthines, residual processing substances or matrix contaminants require limits for the proposed use, and which have actually been measured? measurement
Caffeine handling and use decisions Connects caffeine identity, quantity and condition to justified material actions.
Actions involving concentrated caffeine depend on reliable quantity control, suitable handling information and application-specific acceptance evidence.
Material handling controls
Identifies the handling and storage instructions applicable to the actual caffeine preparation.
Supported handling action
Associate proposed weighing, transfer and storage actions with current material documentation and operational capability.
- Which safety and storage documentation applies to this caffeine material's form, concentration and supplier lot? provenance
- Do the available weighing, containment and labelling procedures support the proposed caffeine quantity and transfer accuracy? action
Qualification and downstream handoff
Determines whether a proposed use is supported and passes caffeine quantities to neighbouring models.
Caffeine use decision
Record release, restriction or reassessment decisions for a stated application while delegating product and person-specific judgments.
- For the proposed application and jurisdiction, what evidence supports releasing this caffeine material, and what missing result requires holding it? action
- Which product or exposure model receives the caffeine amount, uncertainty and preparation basis for downstream assessment? boundary
Evidence and external alignment What the world already says about this thing, gathered so the model can be checked against it.
A model that cannot be lined up against existing standards, identifiers and practice cannot be adopted by anyone who already uses them.
Reported evidence
Findings from the breadth pass, kept separate from the structural claims.
Kinds and varieties
Reported by the breadth pass; each item needs checking against its source before it becomes normative.
- Anhydrous caffeine (pharmaceutical and food-grade crystalline solid)
- Caffeine citrate (neonatal apnea-of-prematurity injection and oral solution)
- Caffeine monohydrate
- Coffee-derived caffeine (Coffea spp., including residual caffeine in decaffeinated coffee)
- Tea-derived caffeine (Camellia sinensis)
- Cacao-derived caffeine (Theobroma cacao, always accompanied by theobromine)
- Guarana- and mate-derived caffeine (Paullinia cupana, Ilex paraguariensis)
- Synthetic caffeine added to cola-type and energy drinks
- Which of these kinds and varieties hold for the sense of caffeine this model covers, and on what evidence? provenance
Identifiers and schemes
Reported by the breadth pass; each item needs checking against its source before it becomes normative.
- Wikidata - Q60235 - Item for the chemical substance caffeine.
- CAS Registry Number - 58-08-2 - Anhydrous caffeine; caffeine citrate is a different CAS.
- PubChem CID - 2519 - Compound record for 1,3,7-trimethylxanthine.
- UNII - 3G6A5W338E - FDA Substance Registration System identifier.
- ATC - N06BC01 - WHO Anatomical Therapeutic Chemical code (xanthine derivatives).
- EC / EINECS - 200-362-1 - European Inventory of Existing Commercial Chemical Substances.
- InChIKey - RYYVLZVUVIJVGH-UHFFFAOYSA-N - Standard InChIKey of the parent molecule.
- ChEBI - CHEBI:27732 - Chemical Entities of Biological Interest.
- HS (Harmonized System) - 2939.30 - Heading for caffeine and its salts in trade statistics.
- Which of these identifiers and schemes hold for the sense of caffeine this model covers, and on what evidence? provenance
Standards and regulation
Reported by the breadth pass; each item needs checking against its source before it becomes normative.
- USP and Ph. Eur. monographs for caffeine (identity, assay, related substances) - United States Pharmacopeia; European Directorate for the Quality of Medicines.
- 21 CFR 182.1180: caffeine GRAS in cola-type beverages at ≤0.02% - U.S. FDA.
- EFSA NDA Scientific Opinion on the safety of caffeine (2015): 400 mg/day in healthy adults, 200 mg/day in pregnant women, as levels of no safety concern - European Food Safety Authority.
- Regulation (EU) No 1169/2011 Annex III: high-caffeine labelling for drinks other than tea or coffee containing >150 mg/L - European Union.
- Australia New Zealand Food Standards Code Standard 2.6.4 (formulated caffeinated beverages), typical compositional window about 145-320 mg/L - Food Standards Australia New Zealand.
- Health Canada: caffeine as a food additive and mandatory labelling/limits for caffeinated energy drinks - Health Canada.
- WHO Model List of Essential Medicines: caffeine citrate for apnoea of prematurity - World Health Organization.
- Codex / national flavouring inventories (e.g. FEMA GRAS 2224 in the United States) for caffeine used as a flavour - Codex Alimentarius / FEMA.
- Which of these standards and regulation hold for the sense of caffeine this model covers, and on what evidence? provenance
Real-world use
Reported by the breadth pass; each item needs checking against its source before it becomes normative.
- Dietary stimulant in brewed coffee, tea, yerba mate, cola and energy drinks.
- Over-the-counter analgesic adjuvant combined with paracetamol, aspirin or ibuprofen for tension-type headache and migraine.
- First-line pharmacologic treatment of apnoea of prematurity as caffeine citrate (loading and maintenance dosing in neonatal units).
- Ergogenic aid in endurance sport, taken as coffee, tablets or gum before competition.
- Analytical reference standard and HPLC marker for coffee, tea and cocoa authenticity and decaffeination control.
- Industrial raw material: extracted from coffee/tea waste or synthesised, then added to soft drinks and dietary supplements.
- Which of these real-world use hold for the sense of caffeine this model covers, and on what evidence? provenance
Typical measurements
Reported by the breadth pass; each item needs checking against its source before it becomes normative.
- Molar mass (anhydrous) - 194.19 - g/mol
- Mass per 240 mL brewed coffee serving - 70-140 - mg
- Mass per 240 mL black tea serving - 20-70 - mg
- Mass per energy-drink can - 80-300 - mg
- Adult habitual intake of no safety concern (EFSA 2015) - up to 400 - mg/day
- Pregnancy intake of no safety concern (EFSA 2015) - up to 200 - mg/day
- Plasma elimination half-life in healthy adults - 3-7 - h
- Melting point (anhydrous) - 234-239 - °C
- Estimated adult oral lethal dose - about 10 (roughly 150-200 mg/kg) - g
- Which of these typical measurements hold for the sense of caffeine this model covers, and on what evidence? provenance
Failure modes and hazards
Reported by the breadth pass; each item needs checking against its source before it becomes normative.
- Acute caffeine toxicity from concentrated powder, multiple energy drinks or mis-dosed supplements: tachycardia, arrhythmia, seizures, hypokalaemia, vomiting.
- Caffeine withdrawal after abrupt cessation of habitual use: headache, fatigue, irritability, lasting one to several days.
- Sleep onset delay and reduced slow-wave sleep when taken in the afternoon or evening.
- Pharmacokinetic interactions via CYP1A2 (induction by smoking; inhibition by fluvoxamine, ciprofloxacin and some oral contraceptives) altering both caffeine and co-substrates such as clozapine or theophylline.
- High gestational intake associated in observational data with lower birth weight and miscarriage risk above the EFSA 200 mg/day guidance.
- Dependence and reinforcing use; not a controlled substance in most jurisdictions, which increases access to high-dose powders.
- Label/assay mismatch in some dietary supplements and 'natural caffeine' extracts, producing super-potent servings.
- Which of these failure modes and hazards hold for the sense of caffeine this model covers, and on what evidence? provenance
Regional variation
Reported by the breadth pass; each item needs checking against its source before it becomes normative.
- Primary dietary vehicle: drip/filter coffee in much of the Americas and Nordics; espresso in southern Europe; tea in the UK, China, India and North Africa; yerba mate in Argentina, Uruguay and Paraguay; guarana drinks in Brazil.
- Legal drink composition: U.S. cola GRAS cap 0.02% (200 mg/L) versus EU high-caffeine warning above 150 mg/L for non-tea/coffee drinks versus tighter per-serving caps on energy drinks in Canada and compositional windows under FSANZ 2.6.4.
- Sale restrictions to minors for high-caffeine energy drinks in several EU member states and some Gulf jurisdictions; not a uniform federal rule in the United States.
- Religious practice: some Latter-day Saint and Adventist communities avoid coffee and/or caffeinated soft drinks; tea remains the everyday caffeine source across large parts of Asia.
- Nordic countries among the highest per-capita coffee (hence caffeine) intakes; East Asian intakes historically tea-dominant with later growth of coffee and energy drinks.
- Which of these regional variation hold for the sense of caffeine this model covers, and on what evidence? provenance
Neighbouring kinds and how to tell them apart
Reported by the breadth pass; each item needs checking against its source before it becomes normative.
- Theobromine - 3,7-dimethylxanthine (no N1-methyl), dominant in cacao and a much weaker CNS stimulant; separate by HPLC-UV or LC-MS (neutral mass 180 vs 194 Da) rather than by beverage name.
- Theophylline - 1,3-dimethylxanthine used as a bronchodilator; same xanthine core but licensed as a drug with a narrow therapeutic window; distinguish by chromatography and by clinical indication, not by 'tea content' claims.
- Paraxanthine - 1,7-dimethylxanthine, the main human metabolite of caffeine, present in plasma after a dose but not added as a food ingredient; appears in bioanalysis, not on ingredient lists.
- Guarana extract - The caffeine molecule is the same; the extract also carries other Paullinia constituents and is often labelled as if it were a different stimulant. Total 1,3,7-trimethylxanthine by assay is the separator, not the plant name.
- Decaffeinated coffee or tea - Same beverage matrix with residual caffeine typically about 2-5 mg per cup versus 70-140 mg (coffee) or 20-70 mg (tea); confirm by quantitative HPLC, not by 'decaf' branding alone.
- Amphetamines and methylphenidate - DAT/NET releasers or reuptake inhibitors, not adenosine antagonists; separated in toxicology by immunoassay class and confirmatory LC-MS/MS, and clinically by much stronger reinforcing and cardiovascular effects at therapeutic doses.
- Which of these neighbouring kinds and how to tell them apart hold for the sense of caffeine this model covers, and on what evidence? provenance
Sources
- PubChem Compound Summary for CID 2519, Caffeine - NCBI/NLM - Identity (CAS, InChIKey, formula, melting point, solubility) and pharmacological classification as a methylxanthine adenosine-receptor antagonist.
- Scientific Opinion on the safety of caffeine - EFSA Panel on Dietetic Products, Nutrition and Allergies, EFSA Journal 2015;13(5):4102 - Adult, child and pregnancy intake levels considered without safety concern, and characterisation of acute and habitual exposure from foods and drinks.
- 21 CFR 182.1180 Caffeine - U.S. Food and Drug Administration (eCFR) - U.S. GRAS listing of caffeine in cola-type beverages at not more than 0.02 percent.
- Regulation (EU) No 1169/2011 on the provision of food information to consumers, Annex III - European Union - Mandatory high-caffeine warning on beverages other than tea or coffee with caffeine above 150 mg/L.
- Caffeine (Q60235) - Wikidata - Crosswalk of CAS, UNII, ChEBI, ATC, PubChem and other public identifiers.
What the second pass must settle
- Does an existing Vercy world model already own caffeine or its chemical-substance identity, requiring this registry entry to link to it?
- Which authoritative references and analytical methods should establish caffeine identity and discriminate relevant methylxanthines in each supported matrix?
- Which caffeine solid forms and hydration states need explicit representation, and what evidence is sufficient to assign them?
- Which specifications, impurity limits and assay conventions govern the intended food, pharmaceutical, laboratory or industrial applications?
- What verified storage, dissolution and reassessment criteria apply to the caffeine forms and preparations this model will support?