Lead is used in many industries such as refining, mining, battery manufacturing, smelting. Releases of lead from these industries is one of the major public health concerns due to widespread persistence in the environment and its resulting poisoning character. In this work, the castor seed shell (CSS) waste was exploited for preparing a beneficial bio-adsorbent for removal of Pb(II) ions from water. The raw CSS was modified with H3PO4 at different acid concentrations, impregnation ratios, activation times, and temperatures. An optimum adsorption capacity was observed for CSS modified with 2 M acid, 5 mL g−1 solid to liquid ratio, treated at 95 °C for 160 min. Exploiting acid modification, the SEM, XRD, and FTIR analyses show some alterations in functional groups and the surface morphology of the biomass. The impacts of physiochemical variables (initial lead ions concentration, pH, adsorbent dose and adsorption time) on the lead removal percentage were investigated, using response surface methodology (RSM). Maximum removal of 72.26% for raw CSS and 97.62% for modified CSS were obtained at an initial lead concentration (50 mg L−1), pH (5.7), adsorption time (123 min) and adsorbent dosage (1.1 g/100 mL). Isothermal and kinetics models were fitted to adsorption equilibrium data and kinetics data for the modified CSS and the adsorption system was evaluated thermodynamically and from the energy point of view. Isothermal scrutinization indicated the mono-layer nature of adsorption, and the kinetics experimental outcomes best fitted with the pseudo-second-order, implying that the interaction of lead ions and hot acid-treated CSS was the rate-controlling phenomenon of process. Overall, results illustrated that the hot acid-treated biomass-based adsorbent can be considered as an alternative bio-adsorbent for removing lead from water media.