Liquid–liquid equilibrium measurements and computational study of salt–polymer aqueous two phase system for extraction of analgesic drugs

Abstract

In recent decades, aqueous two phase systems have gained a lot of attention for extraction of different materials. In this work, an aqueous two phase system was made by polyethylene glycol 600 and potassium hydroxide and phase diagram were determined for this system. The experimental binodal data were described using two empirical nonlinear three parameter expressions developed by Merchuk and Zafarani-Moattar. The consistency of the experimental tie-line data was determined by utilizing the Othmer-Tobias, Bancraft, and Setschenow correlations. Also, the extraction of two analgesic drugs, namely ibuprofen and acetaminophen were investigated by the mentioned ATPS. For this purpose, partition coefficients and extraction efficiencies of each drug were calculated. The trend of extraction efficiencies indicated that the responsibility of extraction of the mentioned drugs into the polymer-rich top phase is related to their hydrophobicity. The Diamond-Hsu equation and its modified version were used to correlate the drugs experimental partition coefficients. Furthermore, the interaction of mentioned drugs with polyethylene glycol was investigated employing quantum computing techniques based upon density functional theory (DFT). These results were in good agreement with the trend of extraction efficiencies of studied drugs.

Harnessing the power of natural deep eutectic solvents (choline chloride/sucrose) and polypropylene glycol in the formation of aqueous biphasic systems and the application of these systems in drug extraction

“…Thus, the order of drug extraction efficiency is as follows: diclofenac potassium > salicylic acid > acetaminophen. This study, along with a previous investigation, 38 underscores the signicance of drug hydrophobicity as a useful criterion in predicting drug partitioning between the two phases of an Aqueous Biphasic System (ABS).…”

Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM

“…The trends in the chemical bond descriptors reported here are in line with the literature and are chemically meaningful. QTAIM is widely adopted to yield information about features of chemical bonding using a simple post-SCF treatment ,,− with low computational cost. On the other hand, OP descriptors have been utilized ,− mainly for studying different systems (diatomics, solids, and lanthanide-based compounds) and were recently extended to a proper treatment of molecular systems using LMOs. ,, While QTAIM basis set dependency is a recurring subject in the literature, − ,− the dependence of OP chemical bond descriptors on the basis functions has not been reported yet.…”

“…website). 15,74 Occupied localized molecular orbitals were calculated using the Pipek−Mezey scheme 44 (5). The increase in bond polarization is interpreted as a decrease in the covalent character.…”

“…Quantum chemical bonding descriptors provide a valuable tool for understanding the electronic structure and interatomic interactions in different molecular systems. − Chemical bond analysis can support both experimental and computational results, providing insights into the effect of the chemical environment on atomic interactions. Among the various chemical bond models available, the quantum theory of atoms in molecules (QTAIM), energy decomposition analysis (EDA), − electron localized function (ELF), and natural bond orbitals (NBOs) are widely used.…”

“…QTAIM has been the most commonly applied because the topology parameters can be calculated via a simple post-SCF treatment that does not require many computational resources. In addition, this model has been applied with a variety of quantum chemical methodologies, such as density functional theory (DFT) ,,,, and complete active space (CAS) , level of theory. Recently, Long and collaborators studied the nature of the Am–N bonding in (Cp′ 3 Am) 2 (μ-4,4′-bpy) and pointed out that Am–N bonds have an unexpected ionic character that differs from the covalent nature widely observed in Ln–Cp compounds.…”