N-nitrosodiethylamine　(NDEA)　is　a　disinfection　by-product　(DBP)　and　is　classified　as　a　probable　carcinogen　by　the　International　Agency　for　Research　on　Cancer.　Its　concentration　is　lower　but　its　toxicity　is　higher　than　other　DBPs.　Designing　a　new　adsorbent　with　a　high　adsorption　effect　on　low　concentrations　of　NDEA　instead　of　traditional　materials　will　be　useful.　To　the　best　of　our　knowledge,　this　is　the　first　study　to　investigate　metal　-organic　frameworks　(MOFs)　for　the　adsorption　of　NDEA.　Two　novel　Al-based　MOFs　were　synthesized　by　modifying　MIL-96　with　amino　and　thiol　groups.　Their　adsorption　performances　at　low　concentrations　of　NDEA　in　water　were　compared　using　adsorption　kinetics　and　isotherm　models.　It　was　observed　that　MIL-96　modified　with　thiol　groups　(MIL-96-M)　followed　the　Langmuir　and　pseudo-second-order　models　and　exhibited　the　best　adsorption　performance.　Owing　to　the　well-matched　pore　size　and　hydrophobicity,　the　Langmuir　adsorption　capacity　of　MIL-96-M　for　NDEA　was　achieved　at　1004.71　mu　g/g.　The　parameters　of　the　adsorption　performance　were　investigated　using　the　Box-Behnken　response　surface　methodology,　and　on　the　basis　of　which,　the　per-formance　under　different　conditions　was　predicted.　The　experimental　data　suggested　that　the　increase　in　tem-perature　and　time　was　beneficial　for　the　adsorption　performance,　whereas　an　increase　in　dosage　was　not　beneficial.　It　was　identified　that　the　adsorption　mechanism　between　MIL-96-M　and　NDEA　involves　van　der　Waals　forces,　electrostatic　interactions,　and　nucleophilic　reactions　by　characterization　and　density　functional　theory　(DFT).