QSAR for Predicting Biodegradation Rates of Polycyclic Aromatic Hydrocarbons in Aqueous Systems

• 作 者: XU Xiang LI Xian-Guo
• 机 构: CollegeofChemistryandPharmaceuticalSciences,KeyLaboratoryofMarineChemistryTheoryandTechnology
• 出 处: 结构化学
• 发表日期: 2012年8期
• 关键词: 生物降解率 多环芳烃 预测能力 水性体系 QSAR 多元线性回归分析法 定量构效关系 酶催化反应 quantitative structure-activity
• 基金项目: This work was supported by the National Natural Science Foundation of China （No. 40976041, 20775074）

The relationship between chemical structures and biodegradation rates (k b) of 22 polycyclic aromatic hydrocarbons (PAHs) was studied using density functional theory (DFT) and stepwise multiple linear regression analysis (SMLR) method.The equilibrium geom