Nowadays, water pollution has been considered a global concern on environmental sustainability, calling for high-performance materials in effective pollution treatments. Adsorption approach has great potential to eliminate persistent inorganic and organic compounds. Activated carbon (AC) materials including their composite materials have been largely investigated under various experimental conditions as low-cost, promising adsorbents to remove contaminants from water resources. In this review, the authors report the most recent development in activated carbon materials for the removal of organic and inorganic pollutants and its modeling counterpart using response surface methodology (RSM) statistical calculations. We also highlights up-to-date studies for the removal of organic pollutants and heavy metals from water using activated carbon materials as adsorbents with a focus on structure-to-properties and the effects of surface functions on adsorption processes. This review also summarizes for the first time the advantages and disadvantages of RSM method in the investigations related to adsorption of pollutants to assess the potential opportunities and challenges for the application of activated carbon materials in wastewater treatment. The critical analyses and conclusions highlighted in this present study should be of benefit to environmental scientists, chemists and engineers interested in the use of AC and optimization tools in environmental remediation.