Thermodynamics Research Center / ThermoML | Thermochimica Acta

Solubility of capecitabine, docetaxel, and 5-fluorouracil in supercritical carbon dioxide: Data and the best correlation

Yamini, Y.[Yadolah], Kalantarian, P.[Pardis], Hojjati, M.[Mohammad], Moradi, M.[Morteza], Esrafili, A.[Ali]
Thermochim. Acta 2012, 549, 95-101
ABSTRACT
The solubility values of some chemotherapeutic agents such as capecitabine (CPT), docetaxel (DTX), and 5-fluorouracil (5-FU) were evaluated in supercritical carbon dioxide (SC-CO2) at pressures in the range of 15.2 to 35.4 bar and temperatures ranging from 308 to 348 K, using a simple static method. The solubility values observed ranged from y = 0.37 * 10-4 to 7.02 * 10-4 for DTX and y = 0.32 * 10-5 to 15.88 * 10-5 for CPT. The solubility of 5-FU was not detectable by our analysis method. The solubility values measured for pure drugs were correlated using semiempirical density-based models (Chrastil's, VA, Yu's, Gordillo's, Jouyban's, Bartle's, MST, KJ, and Tan's models). The results showed that these models, with an overall average absolute relative deviation (AARD%) lower than 21%, could be applied for satisfactory solubility prediction at different pressures and temperatures. Among different models, the Tan's equation is more suitable to describe the solubility of CPT and DTX in SC-CO2.
Compounds
# Formula Name
1 C43H53NO14 docetaxel
2 C15H22FN3O6 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine
3 CO2 carbon dioxide
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Crystal - 1
  • absorbance
  • 40
  • POMD
  • 3
  • 2
  • Mole fraction - 2 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Crystal - 2
  • absorbance
  • 40