2D and 3D-QSBR Study on Biodegradation of Phenol Derivatives

Eighteen phenol derivatives were optimized with density function theory (DFT) and comparative molecular similarity indices analysis (CoMSIA) respectively. Corresponding 2D and 3D descriptors were obtained to establish QSBR models. The biodegradation of them is mainly related to alpha and S (O (c)) according to the 2D QSBR, and influenced by the hydrophobicity and hydrogen bonding properties following the 3D QSBR. The 2D model performs better in stability and predictive ability than the 3D one. To some degrees, the two models verify and supplement each other. They can be used in predicting biodegradation of chlorinated, amine, nitro, nitroso and methyl phenol.