A Green Probe‐Free Spectrofluorimetric Platform for Trace Detection of Organophosphate Pesticide in Water Leveraging Molecular Recognition and In Silico Simulation, With Integrated Tricolor and Sustainability Assessment

ABSTRACT A new green spectrofluorimetric method was created for the detection of the organophosphate pesticide chlorpyrifos (CPS) in water with great sensitivity. The probe‐free approach leverages the direct formation of a host–guest inclusion complex with β‐cyclodextrin (β‐CD) to greatly improve the native fluorescence of CPS. This strategy eliminates the need for toxic reagents or derivatization steps. The complex had a 1:1 stoichiometry and a high binding constant of 2.6 × 10 3 L/mol. Molecular docking showed a free energy of −6.024 kcal/mol, stabilized by hydrogen bonds and hydrophobic interactions. The method showed high sensitivity (LOD = 0.07 μM) over a wide linear range (0.15–5.4 μM, r 2 = 0.9994) and high accuracy (97%–102% recovery) in tap, river, and irrigation water samples. Using a tri‐color assessment protocol, we carefully tested how green, practical, and sustainable the method was. It got great scores for its greenness (AGREE = 0.78), practicality (BAGI = 70), and analytical performance (RAPI = 85). A thorough comparison with other methods using the Need, Quality, and Sustainability (NQS) index and AGREE scoring showed that this supramolecular strategy offers a strong balance of practical usefulness, analytical quality, and environmental friendliness.