Amin Khanda F M
Chemistry Department, College of Science, University of Sulaimani, Sulaymaniyah, Iraq.
MethodsX. 2024 Mar 28;12:102670. doi: 10.1016/j.mex.2024.102670. eCollection 2024 Jun.
Green analytical approaches are employed for the determination of active pharmaceutical ingredients, in conjunction with their impurities. Smart chemometric spectrophotometric techniques, including orthogonal partial least square (OPLS), variable selection such as genetic algorithm (GA-OPLS), and interval selection (i-OPLS), were utilized. These chemometric models were implemented for assessing six proton-pump inhibitors Omeprazole, Esomeprazole, Lansoprazole, Pantoprazole, Rabeprazole, and Dexlansoprazole along with two selected official impurities, namely 4-Desmethoxy omeprazole impurity and Rabeprazole-impurity B. Experimental design was implemented to separate impurities, in the process of multivariate calibration, a five-level eight-factor calibration design consisting of 25 samples was selected. This design was deliberately selected to guarantee that the components were mutually orthogonal to assess the model's performance and reliability, a separate validation set of 15 samples was constructed. The best-performing of the proposed techniques were identified by considering the least favorable values of the Correlation Coefficient (R ≥ 0.9995), the Root Mean Square Error of Prediction (RMSEP) values between (0.0102-0.5622), and the Relative Error of Prediction (REP) values between (0.2961-1.1917). The proposed and reported methods' greenness-sustainability was quantitatively evaluated, and a comparative study of the greenness profile was established through a spider chart, the National Environmental Method Index tool, advanced and modified NEMI along with the Hexagon tool, and the whiteness qualities of the presented approaches were assessed by implementing the recently adopted Red-Green-Blue paradigm and White Analytical Chemistry tool. These approaches are well-suited for use in quality control laboratories due to their observed acceptance, long-term sustainability, simplicity, and affordability.
绿色分析方法用于测定活性药物成分及其杂质。采用了智能化学计量学分光光度技术，包括正交偏最小二乘法（OPLS）、变量选择如遗传算法（GA - OPLS）和区间选择（i - OPLS）。这些化学计量学模型用于评估六种质子泵抑制剂奥美拉唑、埃索美拉唑、兰索拉唑、泮托拉唑、雷贝拉唑和右兰索拉唑以及两种选定的官方杂质，即4 - 去甲氧基奥美拉唑杂质和雷贝拉唑杂质B。实施实验设计以分离杂质，在多元校准过程中，选择了一个由25个样品组成的五级八因素校准设计。特意选择该设计以确保各成分相互正交，从而评估模型的性能和可靠性，构建了一个由15个样品组成的单独验证集。通过考虑相关系数（R≥0.9995）的最不利值、预测均方根误差（RMSEP）值在（0.0102 - 0.5622）之间以及预测相对误差（REP）值在（0.2961 - 1.1917）之间，确定了所提出技术中性能最佳的方法。对所提出和报道方法的绿色可持续性进行了定量评估，并通过蜘蛛图、国家环境方法指数工具、先进和改进的NEMI以及六边形工具建立了绿色度概况的比较研究，通过采用最近的红 - 绿 - 蓝范式和白色分析化学工具评估了所提出方法的白色度质量。由于其可接受性、长期可持续性、简单性和可承受性，这些方法非常适合在质量控制实验室中使用。
