There is a global debate and concern about the use of glyphosate (Gly) as an herbicide. New toxicological studies will determine its use in the future under new strict conditions or its replacement by alternative synthetic or natural herbicides. In this context, we designed biomimetic polymer sensing layers for the selective molecular recognition of Gly. Towards this end, complementary surface acoustic wave (SAW) and electrochemical sensors were functionalized with polypyrrole (PPy)-imprinted polymer for the selective detection of Gly. Their corresponding limits of detection were on the order of 1 pM, which are among the lowest values ever reported in literature. The relevant dissociation constants between PPy and Gly were estimated at [Kd1 = (0.7 ± 0.3) pM and Kd2 = (1.6 ± 1.4) µM] and [Kd1 = (2.4 ± 0.9) pM and Kd2 = (0.3 ± 0.1) µM] for electrochemical and gravimetric measurements, respectively. Quantum chemical calculations permitted to estimate the interaction energy between Gly and PPy film: ΔE = −145 kJ/mol. Selectivity and competitivity tests were investigated with the most common pesticides. This work conclusively shows that gravimetric and electrochemical results indicate that both MIP-based sensors are perfectly able to detect and distinguish glyphosate without any ambiguity.

This study concerns 2D and 3D Finite Element Method (FEM) simulation of surface acoustic wave (SAW) sensors using COMSOL Multiphysics software. SAW device has been designed on piezoelectric substrate; 36° rot lithium tantalate (LiTaO3). Simulations were made on well-known structure to ensure the concordance between 2D and 3D models, and to define a 2D one that can account for and predict the electrical behaviour of SAW transducers for the future optimizations. The results show good agreement between numerical simulation and experimental S21 spectra. Accordingly, we can use the 2D built model for simulations intended to optimize the structure of devices, mainly for increasing their sensitivity.

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