Linear QSAR Regression Models for the Prediction of Bioconcentration Factors of Chloroanilines in Fi

• 作 者: FENG Chang-Jun YANG Wei-Hua
• 机 构: SchoolofChemistry&,ChemicalEngineering,SchoolofChemistry&,ChemicalEngineering
• 出 处: 结构化学
• 发表日期: 2014年6期
• 关键词: 生物富集因子 QSAR模型 密度泛函理论 回归模型 线性方程 可预测性 氯苯胺 量子化学参数 chloroanilines bioconcentration f
• 基金项目: co-financed by the National Natural Science Foundation of China（21075138）, special fund of State Key Joint Laboratory of Environment Simulation and Pollution Control（13K02ESPCT）

Density functional theory(DFT)-B3LYP level with the 6-311G**(d,p) basis set was used to calculate a set of molecular quantum chemical descriptors of 12 chloroanilines. Quantitative structure-activity relationship(QSAR) models of the bioconcentration facto