氯代烷烃化合物活性参数预测研究  

Relationship of Active Parameter and Retention Index of Chlorinated Hydrocarbons

作　　者：解静芳[1] 杨彪[1] 韩琦[1] 郝婷娟[1] 刘瑞卿[1] 范仁俊 

机构地区：[1]山西大学环境与资源学院,山西太原030006 [2]山西省农科院植物保护所

出　　处：《环境与健康杂志》2012年第2期179-182,共4页Journal of Environment and Health

基　　金：国家自然科学基金(30740037);山西省自然科学基金(20021014)

摘　　要：目的探讨方便准确地预测氯代烷烃类化合物的活性参数的方法。方法对氯代烷烃类化合物的3种活性参数[有机碳吸附常数(Koc)、正辛醇-水分配系数(Kow)、生物浓缩因子(BCF)]与气相色谱保留指数的相关关系进行研究,分别建立3种活性参数与保留指数及化合物中碳氯总数的一元线性回归方程及二元回归方程。结果用保留指数和碳氯总数分别与氯代烷烃类化合物lgKoc、lgKow、lgBCF所建立一元线性回归方程的相关系数分别为0.729,0.730,0.761和0.868,0.869,0.889;用保留指数和碳氯总数与3种活性参数所建立的二元回归方程的复相关系数分别为0.957,0.957,0.959,均有较好的相关性(P<0.05)。预测误差分析结果表明,二元回归方程的预测精度高于一元回归方程。结论所建立的二元回归方程能较好地预测氯代烷烃类化合物的3种活性参数。Objective To find a convenient and precise method to predict the active parameter of chlorinated hydrocarbon. Methods The relationship between three physical chemical parameters （Koc, Kow BCF） and retention index of chlorinated hydrocarbon was discussed in this paper. Corresponding linear correlation was built respectively, and another parameter N was added to the number of atom C and Cl in chlorinated hydrocarbon. Results Two parameters were set up to predicted linear correlations respectively between lgKoc, lgKow lgBCF and I, N. It was found that there was a close relationship between them, and the regression equation containing two parameters was better than that containing one parameter. Conclusion Based on the relationship equations, the active parameter of unknown chlorinated hydrocarbon organic compounds would be predicted.

关 键 词：氯代烷烃 正辛醇-水分配系数 有机碳吸附常数 生物浓缩因子 色谱保留指数 

分 类 号：O657.7[理学—分析化学]