The Contribution of cocoa additive to cigarette smoking addiction

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Page 26 of 207 RIVM report 650270002 Caffeine 3.2 Caffeine GENERAL IUPAC systematic name: Synonyms:3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, 1,3,7trimethylxanthine, 1,3,7-trimethyl-2,6-dioxopurine, coffeine, thein, guaranine, methyltheobromine, No-Doz, anhydrous caffeine, methyltheophylline (1, 2). Molecular formula: C8H10N4O2 (1, 2) Molecular structure H3C N O CH3 N O N CH3 N Molecular weight: 194.19 g/mol (1, 2) Alifatic: no Aromatic: yes N containing: 4 Halogen containing: no CAS registry no.: 58-08-2 (1) Storage: R/S classification: R22, S(02) (3) dangercode (transport): free (3) Properties: melting point: 234-239 ºC (1, 2) boiling point: sublimation point is 178 - 180 ºC (1, 2) density: d4 18 = 1.23 g/ml (1, 2). refractive index: no data available solubility: in water (1.0 g/46 ml at 20ºC, 1.0 g/5.5ml at 80 ºC, 1.0 g/1.5 ml at 100 ºC), ethanol (1.0 g/130ml, 1.0 g/22 ml at 60 ºC), acetone (1.0 g/50 ml), chloroform (1.0 g/5.5 ml), diethylether (1.0 g/530 ml), benzene (1.0 g/100 ml at 20 ºC, 1.0 g/22 ml in boiling benzene), slightly soluble in petroleum ether (1). One gram dissolves in 46 ml water, 5.5 ml water at 80 deg, 1.5 ml boiling water, 66 ml alcohol, 22 ml alcohol at 60 deg, 50 ml acetone, 5.5 ml chloroform, 530 ml ether, 100 ml benzene, 22 ml boiling benzene. Freely soluble in pyrrole; in tetrahydrofuran containing about 4% water; also soluble in ethyl acetate; slightly in petroleum ether. Solubility in water is increased by alkali benzoates, cinnamates, citrates or salicylates (2). Substance description: white (1, 2, 3) crystalline powder (1) odorless, slightly bitter taste (1) volatility: sublimizes at 178 – 180 °C (2). pKa: Ka = < 1.0 x 10 -14 at 25 ºC, Kb = 0.7 x 10 -14 at 19 ºC (1) PA: kcal/mol: No data available flammability: poorly flammable; increased flammability by heating (3) FP = no data available
RIVM report 650270002 Page 27 of 207 Caffeine FL Limits = no data available IT = no data available decomposition temperature: no data available stability: no data available vapour pressure/ vapour tension (20 °C): No data available vapour pressure (50 °C): No data available relative density: E 1.23 (3) octanol water partition coefficient, log P, log KOW: log KOW = 0.0 at pH 7.4 (1) conversion factor: not relevant Critical assessment Caffeine is a heterocyclic natural product, occurring in more than 60 plant species througout the world. Belonging to the methylxanthine-group it is an alkaloid. Its structure is closely related to theobromine and it exhibits similar chemical properties: it is a purine derivative and contains as such aromatic properties. Polarity forms the main factor for its good solubility in water. Its acid/base-properties are extremely weak. Salt forms exist but these salts decompose readily in water. No data were found concerning identification of pyrolysis products of caffeine. Conclusion Caffeine is a natural product, nitrogen containing, soluble in many solvents especially in water. It is a light sensible solid, readily sublimizing. FUNCTION IN TOBACCO No data available. AMOUNT IN TOBACCO PRODUCTS A typical casing concentration of cocoa powder for cigarette tobacco is 1% (4). The average amount of caffeine in cocoa powder is 0.2 % (5, 6). Assuming one cigarette weights approximately 1 g, the caffeine amount in one cigarette is ± 0.02 mg = 20 µg. Caffeine determined in cigarettes ranged from 0.031 – 16 µg/g cigarette (7). AMOUNT IN SMOKE main stream: no data available side stream: no data available SOURCE A source of caffeine is cocoa powder, which is added to tobacco products as a flavour enhancer (4, 5, 6). ENVIRONMENTAL LEVELS AND HUMAN EXPOSURE Caffeine is widely consumed in beverages such as coffee and tea and as softdrinks and (as content of) over the counter drugs to which caffeine is added as well. The average daily consumption of caffeine in the US is estimated at 200-300 mg/day and marked higher amounts are consumed in Western Europe (1, 8, 9).
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