Contribution of hydrophobic effect was 50–85% for PHE, lower than 30% for PTR/PQN. Hydrophobic effect was the main sorption mechanism for nonpolar chemicals. Functional groups of CNTs and solvent controlled the sorption of polar chemicals. Hydrogen bonds played an important role for the sorption of PTR on MWCNTs. π-π bonding interactions controlled the sorption of PQN on MWCNTs.