Greenness‐by‐design approach for developing novel UV spectrophotometric methodologies resolving a quaternary overlapping mixture

Abstract

Greenness-by-design (GbD) is an approach that integrates green chemistry principles into the method development stage of analytical processes, aiming to reduce their environmental impact. In this work, we applied GbD to a novel univariate double divisor corrected amplitude (DDCA) method that can resolve a quaternary pharmaceutical mixture in a fixed-dose polypill product. We also used a genetic algorithm as a chemometric modeling technique to select the informative variables for the analysis of the overlapping mixture. This resulted in more accurate and efficient predictive models. We used a computational approach to study the effect of solvents on the spectral resolution of the mixture and to minimize the spectral interferences caused by the solvent, thus achieving spectral resolution with minimal analytical effort and ecological footprint. The validated methods showed wide linear concentration ranges for the four components (1-30 µg/mL for losartan, 2.5-30 µg/mL for atorvastatin and aspirin, and 2.5-35 µg/mL for atenolol) and achieved high scores on the hexagon and spider charts, demonstrating their eco-friendliness.

Ecological spectroscopic methodologies for quantifying co-administered drugs in human plasma by photochemical quantum mechanical simulation

“…The current study extends our previous work [ 19 ] on the conceptualization of the GbD approach for UV spectrophotometric methods development. Through the current work, we illustrated the photochemical quantum phenomena that affect the UV peak broadening and the degree of interference of different compounds in different solvents besides demonstrating how GbD can optimize the solvation effect to control the peak broadening of the UV spectrum of each compound from the photochemical quantum perspective.…”

“…Building on our previous work [ 19 ] we concluded that the type of the utilized solvent directly affects the morphology of the resulting UV spectrum of the scanned compound. Several factors play roles in this phenomenon as hydrogen bonding (HB) between the solvent and the solute molecules, the polarity of the solvent and its effect on the excitation states of the compound and spin multiplicity of the solute molecule itself.…”

“…Unlike our previous study [ 19 ], which focused on the conceptualization of the GbD and its application in developing UV spectroscopic methods, the current study provides a deeper illustration of the photochemical quantum properties of each molecule in various solvents. It also extends the QM analysis of the solute-solvent interactions beyond the promising solvent identified after analyzing both the MD and full width at half maximum (FWHM) data.…”