多氯联苯的正辛醇-空气分配系数与气相色谱保留参数的关联

Correlation Between Octanol-Air Partition Coefficients and Retention Parameters of Polychlorinated Biphenyls on Gas Chromatographic Columns

通过对19种多氯联苯(PCB s)在DB-1,DB-5和DB-1701等3种色谱柱上的气相色谱(GC)保留参数A,B值与正辛醇-空气分配系数(Ko a)的相关分析,发现GC保留参数A,B与Ko a存在明显的线性关系。采用了逐步回归的方法,建立了保留参数A,B与Ko a的二元回归方程,相关系数的平方达到了0.99以上,标准偏差小于0.11。此外,根据实验测定的153个PCB s的GC保留参数以及定量构效关系(Q SAR)研究中的56个预测值,对剩余190种PCB s的Ko a值进行了预测。

Octanol-air partition coefficient （Koa） is a key descriptor for describing the partitioning of organic pollutants, especially persistent organic pollutants （POPs） , between air and environmental organic phases. Thus it is necessary to determine or predict the Koa values of these compounds. A novel method was introduced to describe the quantitive relationship between the octanol-air partition coefficients and gas chromatographic （GC） retention parameters A, B values of polychlorinated diphenyls （PCBs） which are typical persistent organic pollutants. By the correlation analysis between GC retention parameters A, B values of PCBs on DB-1, DB-5 and DB-1701 columns, and their octanol-air partition coefficients, a good linear relationship was found. The stepwise multiple linear regression was used to derive binary equations with the correlation coefficients greater than 0.99, and the standard deviations are less than 0.11. In addition, based on the 153 experimental A, B values and 56 predicted A, B values, the Koa values of the remaining 190 PCBs were predicted.