How do the partitioning properties of polyhalogenated POPs change when chlorine is replaced with bromine?
How do the partitioning properties of polyhalogenated POPs change when chlorine is replaced with bromine?
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DOI：
10.1021/es8002348
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发表时间：
2008-07-15
影响因子：
11.4
通讯作者：
Haranczyk, Maciej
中科院分区：
文献类型：
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作者：
Puzyn, Tomasz;Suzuki, Noriyuki;Haranczyk, Maciej
溴化持久性有机污染物的环境水平有时高于氯化类似物，关于其迁移性和分配特性的资料有限。我们利用定量构性关系（QSPR）技术估算了1436种二苯并对二恶英、二苯并呋喃、联苯、萘、二苯基醚和苯的氯和溴类似物的正辛醇/水（log K(OW)）、正辛醇/空气（log K(OA)）和空气/水（log K(AW)）分配系数。通过二维聚类分析来搜索相似的分区模式。鉴定出5类化合物。每一类都具有相似的划分系数，因此具有相似的环境特性。最后将数据拟合到一个包含分区映射的简单多媒体模型中。此外，我们发现氯被溴取代后分配系数的变化是恒定的：对于log K（OW）、log K（OA）和log K(AW)，每个溴原子的分配系数分别为0.11、0.31和-0.21。在此基础上，提出了一种快速估算氯溴取代后配分系数变化的方法。
Information about the mobility and the partitioning properties of brominated persistent organic pollutants, the environmental levels of which are sometimes higher than those of the chlorinated analogues, is limited. We estimated n-octanol/ water (log K(OW)), n-octanol/air (log K(OA)), and air/water (log K(AW)) partition coefficients for 1436 chloro- and bromo-analogues of dibenzo-p-dioxins, dibenzofurans, biphenyls, naphthalenes, diphenyl ethers, and benzenes by employing quantitative structure-property relationship (QSPR) techniques. The searches for similar partitioning patterns were performed by means of two-dimensional cluster analysis. Five classes of compounds were identified. Each of the class is characterized by similar partition coefficients and, in consequence, similar environmental properties. Finally the data was fitted into a simple multimedia model involving the partitioning map. In addition, we found that the changes in the partition coefficients upon the replacement of chlorine with bromine were constant: 0.11, 0.31, and -0.21 per bromine atom for log K(OW), log K(OA), and log K(AW), respectively. On the basis of this observation, a method for rapid estimation of changes in the partition coefficient upon chlorine-bromine substitution was proposed.