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<p>Genotoxic impurities lead to mutations and can cause cancer. (Q)-SAR methodologies were used for the determination of the potential genotoxicity of 6-Amino-1,3-dimethyl-5-nitrosouracil (CAFE-III), an impurity in caffeine, to achieve SDG3 (Good Health and Well-Being). A straightforward UPLC-ESI-MS/MS method was developed to determine CAFE-III to realise SDG9 (Industry, Innovation, and Infrastructure). The problem of non-specific adsorption is minimized by adding citric acid to the mobile phase, which acts as a chelating agent to block metal sites and hence reduces the loss of analyte. The method used a Waters Acquity BEH C18 column (100 × 2.1&#xa0;mm, 1.7&#xa0;μm) at 45&#xa0;°C, employing a gradient mobile phase at a flow rate of 0.3&#xa0;mL/min. The mobile phases were Phase A (0.1% formic acid and 2&#xa0;ppm citric acid in water) and Phase B (2&#xa0;ppm citric acid in 95:5 v/v methanol:water), with a total run time of 12&#xa0;min. The method was validated according to ICH (Q2 R2) guidelines. The current method enables the quantification of CAFE-III up to 0.34&#xa0;ppm. Calibration curves displayed good linearity with correlation coefficients exceeding 0.99 across concentrations from the QL to 150% of the specification limit. Satisfactory recoveries for all selected impurities ranged between 87.97 and 112.12%. Greenness tools and CACI were used to assess the eco-friendliness and practicality of the method.</p> Graphical abstract

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Quantification of potential genotoxic impurity in caffeine: (Q)SAR assessment, metal chelation-assisted UPLC-ESI-MS/MS method, and its sustainability evaluation

  • 期刊论文

  • 发表日期：

    2026年6月16日

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  • Sriram Pepakayala,
  • Venkata Nadh Ratnakaram,
  • Yuvaraj Zunjarrao,
  • Krishna Kumar A. Yadav,
  • Yogesh Kumar Lohia

摘要

Genotoxic impurities lead to mutations and can cause cancer. (Q)-SAR methodologies were used for the determination of the potential genotoxicity of 6-Amino-1,3-dimethyl-5-nitrosouracil (CAFE-III), an impurity in caffeine, to achieve SDG3 (Good Health and Well-Being). A straightforward UPLC-ESI-MS/MS method was developed to determine CAFE-III to realise SDG9 (Industry, Innovation, and Infrastructure). The problem of non-specific adsorption is minimized by adding citric acid to the mobile phase, which acts as a chelating agent to block metal sites and hence reduces the loss of analyte. The method used a Waters Acquity BEH C18 column (100 × 2.1 mm, 1.7 μm) at 45 °C, employing a gradient mobile phase at a flow rate of 0.3 mL/min. The mobile phases were Phase A (0.1% formic acid and 2 ppm citric acid in water) and Phase B (2 ppm citric acid in 95:5 v/v methanol:water), with a total run time of 12 min. The method was validated according to ICH (Q2 R2) guidelines. The current method enables the quantification of CAFE-III up to 0.34 ppm. Calibration curves displayed good linearity with correlation coefficients exceeding 0.99 across concentrations from the QL to 150% of the specification limit. Satisfactory recoveries for all selected impurities ranged between 87.97 and 112.12%. Greenness tools and CACI were used to assess the eco-friendliness and practicality of the method.

Graphical abstract