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Published on: March 11, 2021
Estimation of the ionization pK(a) of pharmaceutical substances using the computer program Sparc
S H Hilal1, Y El-Shabrawy, L A Carreira
1Environmental Research Laboratory, U.S. Environmental Protection Agency, Athens, GA 30605, USA.
Abstract:
The computer program sparc was used to calculate the pK(a) values of some important pharmaceutical substances. The sparc models proved to be suitable for estimating the pK(a) values of beta-adrenergic blocking agents and benzodiazepine drugs. Ionization macroconstants, microconstants, zwitterionic equilibria, speciation curves as a function of the pH and the isoelectric points of a semi-essential amino acid, arginine, and an anti-inflammatory, niflumic acid, were calculated.
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