Removing the picric acid from the liquid isa significant processforan environmentally safe liquid phase. We have conducted systematic calculations basedon density functional theory (DFT) to assess the affinity of carbon nanotube (CNT) towards collecting the picric acid.The picric-CNT interacting structure revealed desirable electrochemical properties in comparison with some other biological molecules (e.g. hydroxychloroquine).Such a finding suggests the stability of the picric-CNT, indicating that the CNT has a strong affinity towards purging the environment from the picric acid. The stability of the picric-CNT structure is further verifiedby the absence of the negative frequency modesfrom the IR spectrum.