Zhao Hongxia, Zhang Qing, Chen Jiping, Xue Xingya, Liang Xinmiao
Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116011, People's Republic of China.
Chemosphere. 2005 Jun;59(10):1421-6. doi: 10.1016/j.chemosphere.2004.12.024.
A new method has been developed to describe the quantitative relationship between the octanol-air partition coefficients and molecular connectivity indexes of semivolatile organic compounds such as polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs), polychlorinated naphthalenes (PCNs), polycyclic aromatic hydrocarbons (PAHs), chlorobenzenes (CBs), polybrominated diphenyl ethers (PBDEs). The stepwise multiple linear regression was used to derive six equations with correlation coefficients greater than 0.99 except for PBDEs' (0.96). The largest relative error is 4.6%, and the standard deviation is less than 1.83 log units. Compared with the data obtained from the relevant experiments, the results of prediction are very accurate.
已开发出一种新方法来描述半挥发性有机化合物（如多氯二苯并 - 对 - 二恶英和二苯并呋喃（PCDD/Fs）、多氯萘（PCNs）、多环芳烃（PAHs）、氯苯（CBs）、多溴二苯醚（PBDEs））的正辛醇 - 空气分配系数与分子连接性指数之间的定量关系。采用逐步多元线性回归得出六个方程，除了PBDEs的方程相关系数为0.96外，其他方程的相关系数均大于0.99。最大相对误差为4.6%，标准差小于1.83对数单位。与相关实验获得的数据相比，预测结果非常准确。
