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The current study focuses on synthesizing and characterizing iron oxide-based nanoparticles (D-Fe3O4-NPs) using leave extract of Duranta erecta and iron oxide-chitosan-based nanocomposites (D-Fe3O4-NC). After successfully fabricating D-Fe3O4-NC, it is used for the adsorptive removal of fluoride ions (F−) from water. The characterization study indicated that rough, porous, crystalline, and nanostructure, along with various functional groups of the chitosan, which entrapped the D-Fe3O4-NPs in D-Fe3O4-NC and proved its possibility to be effective adsorbents for the quantitative elimination of F− ions. The batch experimental adsorption study indicated that the quantitative removal of F− was achieved at pH (7), initial concentration of metal ions (10 mg L−1), the content of D-Fe3O4-NC (50 mg), contact time (30 min), and temperature (30 °C). The D-Fe3O4-NC provided 8.82 mM g−1 quantitative F− adsorption capacity. The D-Fe3O4-NC demonstrated a remarkable following the pseudo-second-order kinetics for successfully removing F− through a monolayer adsorption process following the Langmuir isotherms model. The findings of the thermodynamic study revealed that the D-Fe3O4-NC followed the exothermic and spontaneous adsorption process for the adsorption of F−. Furthermore, D-Fe3O4-NC can easily be used several times after washing with diluted HNO3 for the adsorptive removal of F−. Moreover, the F− is quantitatively adsorbed (> 90%) from the collected drinking water samples. [ABSTRACT FROM AUTHOR]