Zhejiang Provincial Key Laboratory of Subtropical Soil and Plant Nutrition, College of Environmental and Natural Resource Sciences, Zhejiang University, Hangzhou 310029, China.
Environ Pollut. 2010 Aug;158(8):2773-7. doi: 10.1016/j.envpol.2010.04.011.
Rhizoremediation is a significant form of bioremediation for polycyclic aromatic hydrocarbons (PAHs). This study examined the role of molecular structure in determining the rhizosphere effect on PAHs dissipation. Effect size in meta-analysis was employed as activity dataset for building quantitative structure-activity relationship (QSAR) models and accumulative effect sizes of 16 PAHs were used for validation of these models. Based on the genetic algorithm combined with partial least square regression, models for comprehensive dataset, Poaceae dataset, and Fabaceae dataset were built. The results showed that information indices, calculated as information content of molecules based on the calculation of equivalence classes from the molecular graph, were the most important molecular structural indices for QSAR models of rhizosphere effect on PAHs dissipation. The QSAR model, based on the molecular structure indices and effect size, has potential to be used in studying and predicting the rhizosphere effect of PAHs dissipation.
根际修复是多环芳烃（PAHs）生物修复的一种重要形式。本研究考察了分子结构在确定根际对 PAHs 降解的影响中的作用。荟萃分析中的效应大小被用作构建定量构效关系（QSAR）模型的活性数据集，并用 16 种 PAHs 的累积效应大小来验证这些模型。基于遗传算法与偏最小二乘回归相结合，建立了综合数据集、禾本科数据集和豆科数据集的模型。结果表明，信息指数是 QSAR 模型中最重要的分子结构指数，它是基于分子图的等价类计算来计算分子的信息量。基于分子结构指数和效应大小的 QSAR 模型具有研究和预测 PAHs 降解根际效应的潜力。
