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发布时间：2019-03-13

论文类型：期刊论文

发表时间：2016-05-01

发表刊物：BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY

收录刊物：Scopus、PubMed、EI、SCIE

卷号：96

期号：5

页面范围：657-663

ISSN号：0007-4861

关键字：OH-PBDEs; MeO-PBDEs; Vapor pressure; Gas chromatography; QSPR

摘要：Hydroxylated polybromodiphenyl ethers (OH-PBDEs) and methoxylated polybrominated diphenyl ethers (MeO-PBDEs) are emerging organic pollutants. Supercooled liquid vapor pressures (p (L)) and enthalpies of vaporization (a dagger(vap) H) for seventeen OH-PBDEs and eleven MeO-PBDEs were determined by a gas chromatographic technique. p (L) at 298 K ranged from 0.0173 Pa for 2'-OH-BDE3 to 2.32 x 10(-7) Pa for 3'-OH-BDE154 and they are approximately one order of magnitude smaller than those determined for the counterpart polybrominated diphenyl ethers (PBDEs). a dagger(vap) H was in the range of 76-121 kJ/mol. The temperature dependence of p (L) was measured by fitting the experimental data with the log(p (L)/Pa) = a/(T/K) + b equation, and this corresponds to a 50-265 times higher p (L) value at 0 versus 30A degrees C. Using fundamental quantum chemical descriptors, two quantitative structure-property relationship models (Q (cum) > 0.935) were developed to estimate p (L) at any temperature for the additional OH- and MeO-PBDE congeners.