The management of produced water associated with Coal Bed Methane (CBM) production is a major concern. This study derived a novel bio-adsorbent from the Furcraea foetida plant (FFP) and was used for the first-time adsorptive treatment of CBM-produced water (CBMW). For enhancement of adsorptive behavior, FFP was given a thermo-chemical treatment of ethanol (90%) and distilled water (1:2 ratio) at a temperature of 400˚C. The physicochemical properties of modified FFP (M-FFP) and unmodified FFP (UM-FFP) were characterized through FESEM with EDS, BET, XRD, and FTIR. The maximum monolayer adsorption capacity of M-FFP (370.37 mg/g) was higher than UM-FF (200 mg/g). It also showed excellent potential for the simultaneous eradication of TDS (93.50%), Ca2+ (72.72%), Cl- (13.27%), and Na+ (20.75%) from CBMW at neutral pH (6−8) conditions. Thermodynamic parameters, ∆G◦ and ∆H◦, indicated the adsorption was spontaneous and endothermic. A three-layer feed-forward backpropagation artificial neural network (ANN) model with a tangent sigmoid transfer function was applied to simulate the adsorptive performance of M-FFP.