Yang Hongwei, Jiang Zhanpeng, Shi Shaoqi
Department of Environmental Science and Engineering, Tsinghua University, Beijing 100084, China.
Sci Total Environ. 2006 Apr 1;358(1-3):265-76. doi: 10.1016/j.scitotenv.2005.04.004.
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.
对46种芳香族化合物的厌氧生物降解性进行了综合测试和评估。在计算这些芳香族化合物的综合评估指数（IAI）后，将它们分为易生物降解、部分生物降解和难生物降解的化合物。得出了它们厌氧生物降解的一些规律。基于评估结果，采用逐步回归和反向传播人工神经网络（BP-ANN）方法建立了定量结构生物降解性关系（QSBR）。在QSBR模型中，纳入了五个分子结构描述符，即最高占据分子轨道能量（EHOMO）、总能量（TolE）、摩尔折射度（MR）、正辛醇/水分配系数的对数（LogP）和标准吉布斯自由能（G）。通过分析QSBR模型中变量的敏感性，发现影响芳香族化合物厌氧生物降解性的关键分子结构描述符是TolE和MR，它们与芳香族化合物的厌氧生物降解性成正比。
