Four chemometric models enhanced by Latin hypercube sampling design for quantification of anti-COVID drugs: sustainability profiling through multiple greenness, carbon footprint, blueness, and whiteness metrics

BMC Chemistry, Journal Year: 2024, Volume and Issue: 18(1)

Published: March 18, 2024

Abstract Montelukast sodium (MLK) and Levocetirizine dihydrochloride (LCZ) are widely prescribed medications with promising therapeutic potential against COVID-19. However, existing analytical methods for their quantification unsustainable, relying on toxic solvents expensive instrumentation. Herein, we pioneer a green, cost-effective chemometrics approach MLK LCZ analysis using UV spectroscopy intelligent multivariate calibration. Following multilevel multifactor experimental design, spectral data was acquired 25 synthetic mixtures modeled via classical least squares (CLS), principal component regression (PCR), partial (PLS), genetic algorithm-PLS (GA-PLS) techniques. Latin hypercube sampling (LHS) strategically constructed an optimal validation set of 13 unbiased predictive performance assessment. optimization the models regarding latent variables (LVs) wavelength region, optimum root mean square error cross-validation (RMSECV) attained at 2 LVs 210–400 nm range (191 points). The GA-PLS model demonstrated superb accuracy, recovery percentages (R%) from 98 to 102% both analytes, calibration (RMSEC) prediction (RMSEP) (0.0943, 0.1872) (0.1926, 0.1779) LCZ, respectively, as well bias-corrected (BCMSEP) -0.0029 0.0176, relative (RRMSEP) reaching 0.7516 0.6585, limits detection (LOD) 0.0813 0.2273 respectively. Practical pharmaceutical sample successfully confirmed standard additions. We further conducted pioneering multidimensional sustainability evaluations state-of-the-art greenness, blueness, whiteness tools. method favorable environmental metrics across all assessment obtained Green National Environmental Method Index (NEMI), Complementary Analytical Procedure (ComplexGAPI) quadrants affirmed green principles. Additionally, had high Greenness Metric (AGREE) score (0.90) low carbon footprint (0.021), indicating friendliness. also applied blueness assessments Blue Applicability Grade (BAGI) Red–Green–Blue 12 (RGB 12) algorithms. BAGI (90) RGB (90.8) scores method's strong applicability, cost-effectiveness, sustainability. This work puts forward optimal, economically viable chemistry paradigm quality control aligned sustainable development goals.

Language: Английский

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Sustainable chemometric methods boosted by Latin hypercube technique for quantifying the recently FDA-approved combination of bupivacaine and meloxicam in the presence of bupivacaine carcinogenic impurity: Comprehensive greenness, blueness, and whiteness assessments

Microchemical Journal, Journal Year: 2024, Volume and Issue: 200, P. 110276 - 110276

Published: March 2, 2024

Language: Английский

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A dual methodology employing ion-pair chromatography and built-in UV spectrophotometry for quantifying recently approved combination of mometasone and indacaterol in a novel combined metered dose inhaler: assessing the greenness, carbon footprint, blueness, and whiteness

BMC Chemistry, Journal Year: 2024, Volume and Issue: 18(1)

Published: Aug. 3, 2024

Developing analytical techniques that align with green and sustainable chemistry principles is crucial in today's scientific landscape. This work introduces two innovative approaches for the simultaneous quantification of indacaterol (IND) mometasone (MOM), a recently approved combination therapy chronic obstructive pulmonary disease. These methods-rapid isocratic ion pair chromatography (IPC) UV-visible spectrophotometry-demonstrate improved environmental sustainability, cost-effectiveness, versatility compared to existing techniques. The optimized 4-min IPC method achieved excellent resolution (retention times 2.18 ± 0.1 min IND 3.95 MOM), peak symmetry, sensitivity. It utilizes low-cost mobile phase acetonitrile acidified water containing 0.025% sodium dodecyl sulfate (50:50% v/v), making it suitable laboratories standard chromatographic instruments. spectrophotometric approach offers procedures: first derivative ratio methods. serve as simplified, alternatives resource-limited without access advanced Both feature simplified protocols minimize extraction fractionation steps. Comprehensive validation confirmed outstanding accuracy (98-102%) precision (%2 <). Sustainability assessments using ComplexGAPI, AGREE, carbon footprint, BAGI, RGB12 tools demonstrated enhanced performance spectrophotometry methods greenness scores 0.81 0.85, respectively, surpassing 0.63-0.67 range reported Additionally, they showed lower footprints 0.035 0.022 kg CO2 equivalent emissions per sample, 0.079-0.092 conventional procedures. application novel "blueness" "whiteness" concepts BAGI algorithms further superior 87.5 & 90 blueness 88.1 89.8 whiteness. Successfully applied quantify MOM combined capsules, this provides model eco-friendly pharmaceutical analysis maintains high reliability while improving sustainability metrics.

Language: Английский

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Sustainable quantification of glycopyrronium, indacaterol, and mometasone along with two genotoxic impurities in a recently approved fixed-dose breezhaler formulations and biological fluids: A machine learning-augmented UV-spectroscopic approach

Microchemical Journal, Journal Year: 2024, Volume and Issue: 206, P. 111586 - 111586

Published: Sept. 6, 2024

Language: Английский

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Assessment and comparison of sustainability aspects of UV-spectroscopy methods for simultaneous determination of anti-hypertensive combination

Green Analytical Chemistry, Journal Year: 2024, Volume and Issue: 9, P. 100108 - 100108

Published: March 24, 2024

Introduction: Sustainable analytical practices can be made by considering several parameters such as eco-friendliness, productivity, practicality along with the method performance. Environmentally destructive research practices, using and releasing hazardous solvents reagents into atmosphere, have brought up serious concerns regarding ecological impact of these actions. By checking greenness methods challenges minimized. It gives a brief idea about its extent effect on environment to analyst. On other side sustainability assessed white metrics RGB color model. A new tool called BAGI was emerged for Objective: This work designed select sustainable estimation amlodipine besylate telmisartan from existing UV spectroscopy methods. Methodology: In this available estimate two drugs UV-spectroscopy are collected in terms their greenness, whiteness blueness variety like GAPI, 12 algorithm BAGI. The degree selected were shown pictograms some scores cases assessment tools. results tabulated compared best choice. Conclusion: study gave clear pros cons respect green, blue aspects it easy analyst

Language: Английский

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Green micellar UPLC and complementary eco-friendly spectroscopic techniques for simultaneous analysis of anti-COVID drugs: a comprehensive evaluation of greenness, blueness, and whiteness

BMC Chemistry, Journal Year: 2024, Volume and Issue: 18(1)

Published: Aug. 9, 2024

The development of sustainable analytical methodologies that minimize hazards, waste generation, and energy consumption has become crucial. This study introduces pioneering green‒blue-white approaches for the simultaneous quantification montelukast sodium (MLK) fexofenadine hydrochloride (FEX) in combination formulations. first approach employs an ultra-performance liquid chromatographic method (UPLC) with a green micellar mobile phase 0.02 M dodecyl sulfate 10% 1-pentanol (65:35%). demonstrated excellent resolution, peak symmetry, short analysis time, retention times 3.53 min MLK 1.67 FEX. FEX linearities were 1-260 1.2-312 μg/mL, respectively. second involves complementary built-in spectroscopic techniques (second derivative, third ratio difference methods) using water as solvent, providing green, simple, low-cost alternative laboratories where expensive devices may not be readily available. 3-50 3-60 All methods comprehensively validated showed satisfactory results. proposed linearity (r

Language: Английский

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Derivatization‐free sustainable spectrofluorimetric estimation of antihistamine drug mizolastine in pharmaceutical and biological matrices

Luminescence, Journal Year: 2024, Volume and Issue: 39(9)

Published: Sept. 1, 2024

Abstract Mizolastine is an antihistamine drug that commonly used for treatment of chronic urticaria and allergic rhinitis. In this study, a facile, rapid, sustainable fluorimetric method was established the estimation mizolastine in pharmaceutical biological matrices first time. The approach methodology relied on direct assessment mizolastine's intrinsic fluorescence at 313 nm after excitation 272 nm. This fluorescence, stemming from benzimidazole fluorophore moiety structure, serves as distinctive marker its precise quantification spiked human plasma formulations with high %recovery. exhibits reasonable sensitivity lower limits detection 5.4 16.6 ng mL −1 , respectively, across concentration range 25.0–2000.0 50–1000 standard analysis assay sample, respectively. Moreover, applied to assess tablet content uniformity samples recoveries (98.50%–100.20%). Such applications underscore method's potential applicability within quality control laboratories, preventing need sample preparation or laborious extraction steps. Finally, sustainability practicality were confirmed by applying different greenness whiteness metrics, yielding excellent results.

Language: Английский

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A novel LC-TQ-MS/MS method for quantifying mefenamic acid-NDSRI (N-nitroso drug substance-related impurity) in mefenamic acid tablet and pediatric suspension dosage forms: a comparative study with a cost-effective white, green, and blue UPLC method

RSC Advances, Journal Year: 2025, Volume and Issue: 15(3), P. 1957 - 1969

Published: Jan. 1, 2025

The current research presents novel LC-TQ-MS/MS and cost-effective UPLC methods intended for the accurate quantification of NDSRI impurities in mefenamic acid (MFA) tablet pediatric suspension dosage forms.

Language: Английский

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Green and Rapid Quantification of Ciprofloxacin Hydrochloride and Tylosin Tartrate in Veterinary Formulation using UV Spectrophotometric Method: A Comparative Study of Nature‐Inspired Algorithms for Feature Selection

Journal of Chemometrics, Journal Year: 2025, Volume and Issue: 39(4)

Published: March 29, 2025

ABSTRACT Rapid and accurate quantification of ciprofloxacin hydrochloride (CIP) tylosin tartrate (TYZ) in veterinary formulations is crucial for ensuring product quality therapeutic efficacy. This study introduces a green cost‐effective analytical method that combines the simplicity UV spectrophotometry with optimization power nature‐inspired algorithms simultaneous determination CIP TYZ tablet formulation. Fourteen were comparatively assessed using root average squared error (RASE), absolute (AAE), coefficient ( R 2 ). The Corona virus (CVO) algorithm Bat demonstrated superior performance TYZ, respectively. CVO algorithm, optimized CIP, exhibited RASE, AAE, values 0.37, 0.27, 0.998, respectively, calibration set, while bat tailored yielded 0.54, 0.41, 0.984. Test sets 0.55, 0.46, 0.991 0.20, 0.15, 0.995 confirming predictive ability. Validation was performed accuracy profile approach. limits detection (LODs) determined to be 0.86 μg mL −1 0.36 (LOQs) calculated as 2.88 1.21 TYZ. environmental impact comprehensively Green Solvent Selection Tool (GSST), National Environmental Methods Index (NEMI), modified Eco‐Scale, Modified GAPI (MoGAPI), complementary whiteness evaluation via RGBfast its eco‐friendly profile. proposed greenness, reflected elevated GSST scores favorable NEMI assessment. Specifically, achieved Eco‐Scale score 84, MoGAPI 81, index 61, by algorithm. These results confirm environmentally sustainable profile, reinforcing suitability applications. novel approach offers significant advantages terms cost, speed, sustainability compared conventional chromatographic techniques, paving way more efficient greener methods pharmaceutical control. Furthermore, this highlights innovative integration spectroscopy algorithms, demonstrating advancements over methodologies analysis.

Language: Английский

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Application of machine learning assisted multi-variate UV spectrophotometric models augmented by kennard stone clustering algorithm for quantifying recently approved nasal spray combination of mometasone and olopatadine along with two genotoxic impurities: comprehensive sustainability assessment

BMC Chemistry, Journal Year: 2025, Volume and Issue: 19(1)

Published: April 15, 2025

The recent approval of the nasal spray combination mometasone (MOM) and olopatadine (OLO) presents a significant analytical challenge, as only single reported method exists for its determination, deviating from eco-friendly practices. This study addresses this critical gap by pioneering application machine learning techniques to develop robust UV spectrophotometric approach simultaneous quantification MOM OLO, along with two genotoxic impurities: 4-dimethylamino pyridine (DAP) methyl para-toluene sulfonate (MTS). By simultaneously determining these highly concerning impurities active pharmaceutical ingredients, underscores paramount significance in upholding rigorous quality standards safeguarding patient safety. Applying multilevel-multifactor experimental design, calibration set was meticulously chosen at five different concentrations, yielding 25 mixtures central levels 4, 46.5, 2.5, 3 µg/mL MOM, OLA, MTS, DAP, respectively. key innovation lies strategic implementation Kennard-Stone Clustering Algorithm create validation thirteen mixtures, resolving limitations chemometric methods' random data splitting. ensures unbiased evaluation across full concentration space, improving method's reliability sustainability. robustness rigorously tested using distinct models: principal component regression, classical least squares, partial genetic algorithm-partial multivariate curve resolution-alternating demonstrating broad applicability diverse modeling techniques. All models successfully determined all components excellent recovery, low bias-corrected prediction, adequate limits detection. Greenness Index Spider Charts Green Solvents Selection Tool were used choose environmentally conscious solvents. A comprehensive sustainability assessment employed six state-of-the-art tools, including national environmental index, complementary green procedure greenness metric, blue grade carbon footprint analysis, red-green-blue 12 metrics. Favorable results metrics affirmed eco-friendliness, real-world applicability, cost-effectiveness, supporting sustainable development goals control processes.

Language: Английский

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