化工学报Issue(3)：797-804,8.DOI:10.3969/j.issn.0438-1157.2014.03.005
多溴联苯醚理化性质的定量构效关系
QSRR/QSPR models of physicochemical properties of polybrominated diphenyl ethers
摘要
Abstract
In order to investigate the physicochemical properties of polybrominated diphenyl ethers, a topological distance feature location index (T) was proposed based on the characteristic value of molecules vertex atoms (group) (δi) and calculated by a new method. A series of quantum chemical parameters was obtained by the Gaussian 03 program and molecular electronegativity distance vector (Mt) was obtained by the program in literature. Three quantitative structure-retention/property relationship (QSRR/QSPR) models between relational descriptors and chromatographic retention time, octanol/air distribution coefficient (lgKOA), and super cold fluid steam pressure at 298 K (lgPL) of PBDEs were set up by best subsets regression method. The correlation coefficients (R) were 0.9953, 0.9983 and 0.9982, the cumulative cross-validation coefficients (Q) were 0.9948, 0.9975 and 0.9975, and the standard deviations (SD) were 0.0222, 0.0754 and 0.0868, respectively. The result illustrates that the established models are reliable and better than those in literature.关键词
污染/计算机模拟/模型/预测/多溴联苯醚/定量结构性质相关Key words
pollution/computer simulation/model/prediction/polybrominated diphenyl ethers/quantitative /structure property relationship分类
化学化工引用本文复制引用
金浩,王星皓,杨芬,王遵尧..多溴联苯醚理化性质的定量构效关系[J].化工学报,2014,(3):797-804,8.基金项目
国家自然科学基金项目(21377051，41071319)@@@@supported by the National Natural Science Foundation of China (21377051,41071319) （21377051，41071319）
