摘要
通过计算多氯联苯醚(PCDEs)所有209种可能分子结构的原子特征值,利用分子图形技术获得了定位对应指数;以106种PCDEs的理化性质实验值为建模样本,由多元回归方法建立了PCDEs的饱和蒸气压(PL0)、水溶解度(Sw)和正辛醇/水分配系数(Kow)的定量结构-性质相关模型,相关性良好(r>0.98),估算的平均误差分别为0.12、0.28和0.09。利用此方程对另外103个未见实验数据报道的多氯联苯醚分子的理化性质进行预测,结果和相同氯原子数的实验平均值较为接近,预测能力优于文献。
A connectivity index--orientating corresponding index was acquired by the technique of molecule graphics based on the calculated atomic characteristic values of all 209 possible molecular structure patterns of polychlorinated diphenyl ethers（PCDEs）. The orientating corresponding index was combined with experimental values of the vapor pressure （ P^L ）, aqueous solubility （ S, ） and n-octanol/water partition coefficient （ Ko,~ ） of 106 PCDEs, three quantitative structure- property relationship models （ r 〉 0.98） were established by multiple regression method with mean deviation parting was 0.12,0.28 and 0.09, respectively. The physicoehemical properties of other 103 PCDEs molecules were predicted by using the regression equation. The results showed that the predicted values were close to experimental values of the compounds with same chlorine atoms.
出处
《化学通报》
CAS
CSCD
北大核心
2009年第2期163-170,共8页
Chemistry
基金
江苏省"青蓝工程"科研基金(QL20072)
徐州市科技情报研究计划项目(200820)
徐州工程学院重点科研基金项目(XKY2007105)资助
