Estimations and Measurements of Physicochemical Properties of Brominated Organic Pollutants for their Behavior Prediction.

溴化有机污染物的物理化学性质的估计和测量及其行为预测。

• 批准号: 15206099
• 负责人: NAKAMURA Takashi
• 金额: $ 31.7万
• 依托单位: Tohoku University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (A)
• 财政年份: 2003
• 资助国家: 日本
• 起止时间: 2003 至 2005
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-15206099/
• 关键词: Polybrominated dioxins; Brominated flame retardant; Vapor pressure; Thermodynamic data; Water-solubility; 1-Octanol; water partition coefficient; Knudsen cell; Generator column

In this study, the physico-chemical properties of polybrominated dibenzo-p-dioxins and furans (PBDD/Fs), polybrominated/chlorinated dibenzo-p-dioxins and furans (PBCDD/Fs) and other brominated aromatic compounds were measured and also theoretically calculated in order to obtain the basic knowledge for the achievement of their reduction and the prevention of their discharge from waste treatments. The vapor pressures of polybrominated diphenyl ethers (4-MoBDE, 4,4'-DiBDE, DecaBDE), polybrominated phenols (2,4-DiBPh, 2,4,6-TrBPh, PeBPh), polybrominated benzenes (1,2,4-TrBBz, 1,2,4,5-TeBBz, HxBBz), tetrabromobisphenol A (TBBPA) and OBDD were measured by the Knudsen effusion method using a vacuum-microbalance. The enthalpies of fusion and melting points for 4,4'-DiBDE, DeBDE, 2,4-DBPh, 2,4,6-TBPh, PeBPh, 1,2,4-TBBz, 1,2,4,5-TBBz, HxBBz and TBBPA were also measured using DSC. The thermodynamic data such as standard enthalpies of formation, entropies and heat capacities were calculated for all PBDD/F isomers, 339 PBCDD/F isomers and 242 brominated flame retardant isomers using Density Functional Theory. Using these thermodynamic data, the behaviors of PBDD/Fs and PBCDD/Fs in waste incinerator flue gases were thermodynamically estimated in the various temperatures and atmosphere conditions. For these brominated frame retardants, the water-solubilities and 1-octanol/water partition coefficients were measured by the generator column method. From these water-solubilities and the above thermodynamic data, their activity coefficients and Henry's constants were derived. The UNIFAC parameters were extended in order to apply the UNIFAC model for brominated aromatic compounds including PBDD/Fs. Their environmental partitioning behaviors are totally estimated using the conventional fate analysis model.

本研究对多溴代二苯并二恶英和呋喃（PBDD/Fs）、多溴代/氯化二苯并二恶英和呋喃（PBCDD/Fs）等溴代芳香族化合物的理化性质进行了测定和理论计算，为实现其减排和防止其在废物处理中的排放提供了基础知识。多溴联苯醚（4-MoBDE，4，4 '-DiBDE，DecaBDE），多溴苯酚（2，4-DiBPh，2，4，6-TrBPh，PeBPh），多溴苯（1，2，4-TrBBz，1，2，4，5-TeBBz，HxBBz），四溴双酚A（TBBPA）和OBDD的蒸气压通过使用真空微量天平的Knudsen渗出法测量。还用DSC测定了4，4 '-DiBDE、DeBDE、2，4-DBPh、2，4，6-TBPh、PeBPh、1，2，4-TBBz、1，2，4，5-TBBz、HxBBz和TBBPA的熔点和熔点曲线。采用密度泛函理论计算了PBDD/F所有异构体、339种PBCDD/F异构体和242种溴化阻燃剂异构体的标准生成焓、熵和热容等热力学数据。利用这些热力学数据，估算了不同温度和大气条件下PBDD/Fs和PBCDD/Fs在垃圾焚烧炉烟气中的行为。用发生器柱法测定了溴代骨架阻燃剂的水溶解度和正辛醇/水分配系数。由这些水溶性和上述热力学数据，导出了它们的活度系数和亨利常数。为了将该模型应用于包括多溴联苯双酯/呋喃在内的溴化芳香族化合物，对CNOAC参数进行了扩展。利用传统的归趋分析模型对它们的环境分配行为进行了全面的评价。

项目成果

Thermodynamic Prediction of Vapor Pressures for Polychlorinated Dibenzo-p-dioxins, Polychlorinated Dibenzofurans and Polybrominated Dibenzo-p-dioxins

多氯二苯并-对-二恶英、多氯二苯并呋喃和多溴二苯并-对-二恶英蒸气压的热力学预测

• 发表时间: 2005
• 期刊: Environmental Toxicology and Chemistry 24
• 作者: Nobuyoshi Komatsu;Takashi Abe;Xian-Wei Li
• 通讯作者: Xian-Wei Li

Physicochemical properties for PBDEs and extension of the UNIFAC model to brominated aromatic compounds

PBDE 的物理化学性质以及 UNIFAC 模型对溴化芳香族化合物的扩展

• 期刊: Chemosphere 印刷中
• 作者: S.Takakusagi;K.Fukui;R.Tero;F.Nariyuki Y.Iwasawa;Hidetoshi Kuramochi
• 通讯作者: Hidetoshi Kuramochi

H.Kuramochi, K.Maeda, K.Kawamoto: "Water Solubility and Partitioning Behavior of Brominated Phenols"Environ.Toxicol.Chem.. 23・6(印刷中). (2004)

H.Kuramochi、K.Maeda、K.Kawamoto：“溴化苯酚的水溶性和分配行为”Environ.Toxicol.Chem.. 23・6（印刷中）。

H.Kuramochi, K.Maeda, K.Kawamoto: "Measurements of Water Solubilities and 1-Octanol/Water Partition Coefficients, and Estimations of Henry's Law Constants for Brominated Benzenes"J.Chem.Eng.Data. (印刷中). (2004)

H.Kuramochi、K.Maeda、K.Kawamoto：“溴化苯的水溶性和 1-辛醇/水分配系数的测量以及亨利定律常数的估计”J.Chem.Eng.Data（出版中）。 ）

Measurements of water solubilities and 1-octanol/water partition coefficients and estimations of Henry's Law constants for brominated benzenes

• DOI: 10.1021/je0342724
• 发表时间: 2004-05-01
• 期刊: JOURNAL OF CHEMICAL AND ENGINEERING DATA
• 作者: Kuramochi, H;Maeda, K;Kawamoto, K
• 通讯作者: Kawamoto, K