title: Aromatic compounds biodegradation under anaerobic conditions and their QSBR models.
abstract: Anaerobic biodegradability of 46 kinds of aromatic compounds was tested and assessed in integrate. These aromatic compounds were classified into readily, partially and poorly biodegradable compounds after their integrated assessment indices (IAI) were calculated. Some rules of anaerobic biodegradation of them were drawn. Stepwise regression and backpropagation artificial neural network (BP-ANN) methods were applied to establish quantitative structure biodegradability relationship (QSBR) based on the assessment results. In QSBR models, five molecular structure descriptors, energy of the highest occupied molecular orbital (EHOMO), total energy (TolE), molar refractivity (MR), the logarithm of the partition coefficient for n-octanol/water (LogP), and standard Gibbs free energy (G), were included. After analyzing the sensitivity of variables in QSBR models, it was found that the key molecular structure descriptors affecting anaerobic biodegradability of aromatic compounds were TolE and MR, which were in direct proportion to the anaerobic biodegradability of aromatic compounds.
authors.affiliation: Department of Environmental Science and Engineering, Tsinghua University, Beijing 100084, China. yangw@tsinghua.edu.cn
authors.forename: Hongwei
authors.initials: H
authors.lastname: Yang
authors.forename: Zhanpeng
authors.initials: Z
authors.lastname: Jiang
authors.forename: Shaoqi
authors.initials: S
authors.lastname: Shi
mesh_terms: D001421:Bacteria, Anaerobic; D001673:Biodegradation, Environmental; D004785:Environmental Pollutants / Q000378:metabolism*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry / Q000378:metabolism*; D008962:Models, Theoretical; D016571:Neural Networks, Computer; D012044:Regression Analysis
chemical_list: D004785:Environmental Pollutants; D006841:Hydrocarbons, Aromatic