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Atorvastatin (ATV) is a statin member consumed in high quantities worldwide. In response to that, the occurrence of ATV in environmental waters has become a reality, highlighting the need of rapid and sensitive analytical devices for its monitoring. In this work, the first electrochemical molecularly imprinted polymer (MIP) sensor for the detection of ATV in water samples is presented. Computational studies were conducted based on quantum mechanical (QM) calculations and molecular dynamics (MD) simulations for rational selection of a suitable functional monomer and to study in detail the template-monomer interaction, respectively. The sensor was prepared by electropolymerisation of the selected 4-aminobenzoic acid (ABA) monomer with ATV, acting as template, on screen printed carbon electrode (SPCE). Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) techniques were applied to characterise the modified electrode surfaces. The quantitative measurements were carried out with differential pulse voltammetry (DPV) in 0.1 M phosphate buffer (pH = 7). After investigation and optimisation of important experimental parameters, a linear working range down to 0.05 μmol L−1 was determined with a correlation coefficient of 0.9996 and a limit of detection (LOD) as low as 0.049 μmol L−1 (S/N = 3). High sensitivity and selectivity of the prepared sensor were demonstrated with the ability to recognise ATV molecules over its closer structural analogues. Moreover, the sensor was quickly and successfully applied in spiked water samples, proving its potential for future on-site monitoring of ATV in environmental waters. [Display omitted] • A disposable electrochemical MIP sensor for atorvastatin (ATV) detection was designed. • Efficient prediction of a functional monomer was achieved based on QM calculations. • MD simulations allowed to understand the ATV-monomer interaction. • High selectivity and sensitivity were obtained by a direct detection method. • The sensor was successfully applied in water samples. [ABSTRACT FROM AUTHOR]

• Molecularly imprinted polymer sensor for bisphenol-A was developed. • Molecular interactions of Bisphenol-A on polymer was computationally analysed. • Bisphenol-A imprinted polypyrrole electrochemically synthesised on the reduced graphene oxide film. • Bisphenol-A detected in bovine milk and water samples stored from polycarbonate bottles. Bisphenol A (BPA) contamination from food packaging material has been a major concern in recent years, due to its potential endocrine-disrupting effects on humans, especially infants and children. This paper reports the detection of BPA using an electrochemical sensor based on molecularly imprinted polymer (MIP). Electrochemically reduced graphene oxide coated glassy carbon electrode used for this study. Density functional theory (DFT) at B3LYP/6–31 + G (d,p) level was used to calculate the molecular-level interaction between BPA and MIP. The pyrrole electrochemically polymerized in the presence of template molecule BPA on the electrode surface. BPA imprinted cavities were formed by removing entrapped BPA molecules from the polypyrrole film. MIP electrode was used for the determination of BPA in standard and real samples by differential pulse voltammetry. The peak current shows the linear relationship to the logarithmic concentration of BPA between 750 and 0.5 nmolL−1 with a correlation coefficient, R2 = 0.992. The limit of detection was found to be 0.2 nmolL−1 (S/N = 3). The reproducibility and repeatability of the sensor were also studied. [ABSTRACT FROM AUTHOR]