Determination and prediction of octanol-air partition coefficients of hydroxylated and methoxylated polybrominated diphenyl ethers.
Determination and prediction of octanol-air partition coefficients of hydroxylated and methoxylated polybrominated diphenyl ethers.
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DOI：
10.1016/j.chemosphere.2010.04.051
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发表时间：
2010-07
期刊：
影响因子：
8.8
通讯作者：
Hongxia Zhao;Qing Xie;Feng Tan;Jingwen Chen;X. Quan;Baocheng Qu;Xin Zhang;Xiaona Li
中科院分区：
文献类型：
--
作者：
Hongxia Zhao;Qing Xie;Feng Tan;Jingwen Chen;X. Quan;Baocheng Qu;Xin Zhang;Xiaona Li
使用气相色谱保留时间技术测量 19 种羟基化多溴二苯醚 (OH-PBDE) 和 10 种甲氧基化多溴二苯醚 (MeO-PBDE) 的辛醇-空气分配系数 (KOA) 作为温度的函数。在室温 (298.15K) 下，logKOA 范围从一溴化 OH/MeO-PBDEs 的 8.30 到六溴化 OH/MeO-PBDEs 的 13.29。 29 OH/MeO-PBDE 同系物从辛醇到空气的相变内能 (ΔOAU) 范围为 72 至 126kJmol−1。利用偏最小二乘（PLS）分析，基于 PM3 哈密顿量计算的 16 个基本量子化学描述符，建立了 OH/MeO-PBDE 同系物 logKOA 的统计定量结构-性质关系（QSPR）模型，其 Qcum2 约为 0.937。发现分子量（Mw）和最低未占据分子轨道（ELUMO）能量是控制logKOA的主要因素。
The octanol–air partition coefficient (KOA) of 19 hydroxylated polybrominated diphenyl ethers (OH-PBDEs) and 10 methoxylated polybrominated diphenyl ethers (MeO-PBDEs) were measured as a function of temperature using a gas chromatographic retention time technique. At room temperature (298.15K), logKOAranged from 8.30 for monobrominated OH/MeO-PBDEs to 13.29 for hexabrominated OH/MeO-PBDEs. The internal energies of phase change from octanol to air (ΔOAU) for 29 OH/MeO-PBDE congeners ranged from 72 to 126kJmol−1. Using partial least-squares (PLS) analysis, a statistically quantitative structure–property relationship (QSPR) model for logKOAof OH/MeO-PBDE congeners was developed based on the 16 fundamental quantum chemical descriptors computed by PM3 Hamiltonian, for which the Qcum2was about 0.937. The molecular weight (Mw) and energy of the lowest unoccupied molecular orbital (ELUMO) were found to be main factors governing the logKOA.