Bisphenol A (BPA) is a derivative of phenol that has been identified as a pollutant in water. This work aimed to evaluate the experimental and molecular docking findings on the adsorption of BPA using porous material metal�organic frameworks (MOFs) of zeolitic imidazolate frameworks (ZIF�8 (Zn)). The commercial ZIF�8 (Zn) was characterized by field emission scanning electron microscopy (FESEM), scanning electron microscopy (SEM), and energy dispersive X�ray (EDX). The surface morphology of ZIF�8 (Zn) showed cubic particles and zinc components (18.70 ) detected by EDX. The adsorption of endocrine� disruptive chemicals of BPA was performed by batch adsorption experiments and measured using ultraviolet�visible (UV�Vis) spectrophotometry. ZIF�8 (Zn) was shown to achieve adsorption at BPA dosage (0.4 g), and pH 6 (25oC) with high BPA removal (98.84). Molecular docking simulation represented that BPA was bound to ZIF�8 (Zn) via the inner pores. The mechanism interaction of BPA and ZIF�8 (Zn) was via van der Waals interaction. The adsorption of BPA onto ZIF�8 (Zn) fitted the Langmuir isotherm and the pseudo�second�order model. The possible regeneration and reusability of ZIF�8 (Zn) show good suitability for reusable adsorbent in BPA adsorption application from environmental water. © 2022, Malaysian Society of Analytical Sciences. All rights reserved.