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多氯联苯醚和多溴联苯醚理化性质的定量结构-性质关系研究

归档日期:04-30       文本归类:定量结构      文章编辑:爱尚语录

  多氯联苯醚和多溴联苯醚理化性质的定量结构-性质关系研究_电子/电路_工程科技_专业资料。多氯联苯醚(PCDEs)和多溴联苯醚(PBDEs)是分布广泛的污染物,有环境持久性和生物蓄积性.文中采用多元回归分析方法,以氯碎片常数为变量,建立了PCDE同类物水中溶解性、正辛醇/水分配系数、蒸汽压(293 K)等理化性质的线性关联式,也建立了PBDE同类物正辛醇/水分配系数、正辛醇/空气分配系数、蒸汽压(293 K)等

  第40卷第9期 2012年9月 化学工程 CHEMICAL Vol,40 No.9 Sep.2012 ENGINEERING(CHINA) 多氯联苯醚和多溴联苯醚理化性质的 定量结构一性质关系研究 张瑾1,戴猷元2 (1.北京邮电大学理学院,北京100876;2.清华大学北京清华工业开发研究院,北京100084) 摘要:多氯联苯醚(PCDEs)和多溴联苯醚(PBDEs)是分布广泛的污染物,有环境持久性和生物蓄积性。文中采用 多元回归分析方法,以氯碎片常数为变量,建立了PCDE同类物水中溶解性、正辛醇/水分配系数、蒸汽压(293 K) 等理化性质的线性关联式,也建立了PBDE同类物正辛醇/水分配系数、正辛醇/空气分配系数、蒸汽压(293 K)等 理化性质的关联式。关联式对PCDEs和PBDEs的理化性质进行了估算,其结果与文献报道的实验值相当吻合。 结果表明:采用PCDEs/PBDEs分子中氯/溴取代总数、氯/溴的邻位取代数目和相邻取代位置上均为氯/溴取代的 成对数目作为变量,可以表述PCDEs/PBDEs的定量结构一性质关系。利用简单易得的描述符建立的QSPR模型是 合理的、适用的。 关键词:多氯联苯醚;多溴联苯醚;氯/溴碎片常数;水中溶解降;正辛醇/水分配系数;正辛醇/空气分配系数;蒸汽压 中图分类号:0 641 文献标识码:A 文章编号:1005—9954(2012)09-0042-06 DOI:10.3969/j.issn.t005—9954.2012.09.010 Quantitative structure-property relationship study on physicochemical properties of polychlorinated diphenyl ethers and polybrominated diphenyl ethers ZHANG Jin‘。DAI You-yuanz (1.School of Science,Beijing University of Posts and Telecommunications,Beijing 100876,China;2.Beijing University,Beijing 100084,China) Tsinghua Industrial Research and Development Institute,Tsinghua Abstract:Polychlorinated diphenyl ethers(PCDEs)and polybrominated diphenyl widespread organic pollutants.They the are ethers(PBDEs)are among the on persistent in the environment and accumulative in many species.Based correlation equations of polychlorinated multiple regression analysis the linear diphenyl ethers for aqueous were solubility,n—octanol/water partition coefficient,293 K supercooled liquid vapor pressure established by using chlorine fragment constants.The similar equations of polybrominated diphenyl ethers for凡一octanol/water paaition coefficient,n—oetanoL/air partition coefficient,293 K supercooled liquid vapor pressure were also established.The equations gave estimations in good agreement with the other experimental data of the physicochemical prope『ties for PCDEs and PBDEs,and the validity of these equations was demonstrated.The results show that the total number of number of pairs of adjacent chlorine/ chlorines/bromines,the number of ortho—chlorine/bromine atoms and the bromine atoms The can be used to express the quantitative structure—property relationship(QSPR)of PCDEs/PBDEs. QSPR models which employ easily calculable molecular descriptors appear reasonable and useful. constants; Key words:polychlorinated diphenyl ethers;polybrominated diphenyl ethers;chlorine/bromine fragment aqueous solubility:n—octanol/water partition coefficient;n—octanol/air partition coefficient;vapor pressure 多氯联

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