**Abstract**

Affinity of estrone on imidazolium-based hydrophobic ionic liquids was computed at the B3LYP/6-31G(d) level. Columbian interactions and other closed-shell interactions, in general, were observed to be pivotal to the binding of the EDC species on visualizing the optimized structures as well as probing the proximity of electronegative and electropositive groups between estrone and ionic liquids. The interaction strength was also studied using calculation of binding energy values of each system. [BMIM]+ [PF6]<sup>−</sup> was found to be the most binding ionic liquid. Estrone was found to be highly bonded in the vicinity of [PF6]<sup>−</sup> species with a binding energy of −9.57 kcal/mol. The Ionic Liquids under study, [BMIM]<sup>+</sup> [NTF2]<sup>−</sup> and [BMIM]<sup>+</sup> [BF4]<sup>−</sup>, also illustrated promising binding nature with binding energies of −7.63 and −8.61 kcal/mol. AIM analysis was carried out to validate the nature of intermolecular interactions by calculating the topological properties at (3,−1) bond critical points.

**Keywords:** DFT, endocrine disrupting compounds, computational quantum chemistry, molecular interaction
