ABSTRACT

Experimental solubilities of four antiepileptic drugs, that is, lamotrigine, diazepam, clonazepam, and phenobarbital in propylene glycol + water mixtures at 298.15 K were reported. The solubility of drugs was increased with the addition of propylene glycol, and the maximum values are observed in neat propylene glycol. The Jouyban-Acree model was used to fit the experimental data, and the solubilities were reproduced using a previously trained version of the Jouyban-Acree model and the solubility data in monosolvents in which the overall mean deviations (OMDs) of the models were 6.0 % and 14.3 %, respectively. Solubilities were also predicted by a previously established log-linear model of Yalkowsky with an OMD of 37.7 %. More accurate predictions were provided using the Jouyban-Acree model in comparison with the loglinear model of Yalkowsky.

Compounds

#	Formula	Name
1	C9H7Cl2N5	lamotrigine
2	C16H13ClN2O	7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one
3	C15H10ClN3O3	clonazepam
4	C12H12N2O3	5-ethyl-5-phenyl-2,4,6-(1H,3H,5H)pyrmidinetrione
5	C3H8O2	1,2-propanediol
6	H2O	water

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	6 1	Amount concentration (molarity), mol/dm3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 1	SPECTR	1
POMD	6 1	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 1	PYCNOM::UFactor:8	1
POMD	5 1	Amount concentration (molarity), mol/dm3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 1	SPECTR	1
POMD	5 1	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 1	PYCNOM::UFactor:8	1
POMD	2 6	Amount concentration (molarity), mol/dm3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 2	SPECTR	1
POMD	2 6	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 2	PYCNOM::UFactor:8	1
POMD	5 2	Amount concentration (molarity), mol/dm3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 2	SPECTR	1
POMD	5 2	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 2	PYCNOM::UFactor:8	1
POMD	3 6	Amount concentration (molarity), mol/dm3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 3	SPECTR	1
POMD	3 6	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 3	PYCNOM::UFactor:8	1
POMD	5 3	Amount concentration (molarity), mol/dm3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 3	SPECTR	1
POMD	5 3	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 3	PYCNOM::UFactor:8	1
POMD	4 6	Amount concentration (molarity), mol/dm3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 4	SPECTR	1
POMD	4 6	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 4	PYCNOM::UFactor:8	1
POMD	4 5	Amount concentration (molarity), mol/dm3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 4	SPECTR	1
POMD	4 5	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Crystal - 4	PYCNOM::UFactor:8	1
POMD	5 6 1	Amount concentration (molarity), mol/dm3 - 1 ; Liquid	Solvent: Volume fraction - 5; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid Crystal - 1	SPECTR	11
POMD	5 6 1	Mass density, kg/m3 ; Liquid	Solvent: Volume fraction - 5; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid Crystal - 1	PYCNOM:UFactor:8	11
POMD	5 2 6	Amount concentration (molarity), mol/dm3 - 2 ; Liquid	Solvent: Volume fraction - 5; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid Crystal - 2	SPECTR	11
POMD	5 2 6	Mass density, kg/m3 ; Liquid	Solvent: Volume fraction - 5; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid Crystal - 2	PYCNOM:UFactor:8	11
POMD	5 3 6	Amount concentration (molarity), mol/dm3 - 3 ; Liquid	Solvent: Volume fraction - 5; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid Crystal - 3	SPECTR	11
POMD	5 3 6	Mass density, kg/m3 ; Liquid	Solvent: Volume fraction - 5; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid Crystal - 3	PYCNOM:UFactor:8	11
POMD	4 5 6	Amount concentration (molarity), mol/dm3 - 4 ; Liquid	Solvent: Volume fraction - 5; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid Crystal - 4	SPECTR	11
POMD	4 5 6	Mass density, kg/m3 ; Liquid	Solvent: Volume fraction - 5; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid Crystal - 4	PYCNOM:UFactor:8	11

Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Solubility of Lamotrigine, Diazepam, Clonazepam, and Phenobarbital in Propylene Glycol + Water Mixtures at 298.15 K

Shayanfar, A.[Ali], Acree, Jr., W. E.[William E.], Jouyban, A.[Abolghasem]

ABSTRACT