中文摘要：

溶解有机物(DOM ) 在器官的污染物质的环境行为和命运上有重要影响，因此，在污染物质和 DOM 之间的相互作用机制的合理化在环境研究的地里成为了一个热话题。在这份报纸， polybrominated diphenyl 醚(PBDE ) 和 polychlorinated 联本基(印刷电路板) ，广泛地检测了污染物质，被选择为目标混合物。在 PBDEs/PCBs 和 DOM 之间的相互作用上的取代者位置的效果被探索。平衡分离技术与量化学结合了，分子的停靠计算被采用从费用分发和分子的符合构造的看法揭示相互作用机制。non-ortho-substituted 异构体比那些有更大的体积和更强壮的 hydrophobicity，这被显示出代替 ortho，因此， non-ortho-substituted 异构体由恐水病的分区与 DOM 有利地绑更多。由计算目标化学药品和 Leonardite 腐殖的酸(LHA ) 的原子费用分发分子的模型， - 在有 LHA 的目标化学药品的芳香的戒指之间的相互作用在分子的停靠被求婚并且进一步证明了计算。有 10， 8， 6 停靠符合构造示威 - 和为 CB-77， BDE-77 和 BDE-47 的 LHA 的相互作用，分别地但是任何一个都没被作出对有利的裁决 CB-47。由比较芳香的戒指和精力障碍的二面的角度的变化， non-ortho-substituted PBDEs/PCBs 有更大的二面的角度调整空格和灵活性，它比代替 ortho 的异构体导致和 DOM 的更强壮的相互作用和有约束力的能力。这份报纸在 PBDE 和印刷电路板的环境行为上阐明取代者位置的效果。

英文摘要：

Dissolved organic matters （DOM） have important influence on the environmental behavior and fate of organic pollutants, there- fore rationalization of interaction mechanisms between pollutants and DOM has become a hot topic in the field of environmental studies. In this paper, polybrominated diphenyl ethers （PBDEs） and polychlorinated biphenyls （PCBs）, widely detected pollutants, were chosen as target compounds. The effects of substituent position on the interaction between PBDEs/PCBs and DOM were explored. Equilibrium dialysis technique combined with quantum chemistry and molecular docking calculations were employed to reveal the interaction mechanism from the view of charge distribution and molecular conformation. It is shown that non-ortho-substituted isomers have larger volumes and stronger hydrophobicity than those of ortho-substituted, therefore non-ortho-substituted isomers bind more favorably with DOM by hydrophobic partition. By calculating the atomic charge distribution of target chemicals and Leonardite humic acid （LHA） molecular model, π-π interactions between the aromatic rings of target chemicals with LHA are proposed and further proved in molecular docking calculations. There were 10, 8, 6 docking conformations demonstrating π-π interaction with LHA for CB-77, BDE-77 and BDE-47, respectively, but none was found for CB-47. By comparing the change of dihedral angle of the aromatic rings and energy barrier, non-ortho-substituted PBDEs/PCBs have larger dihedral angle adjustment space and flexibility, which results in stronger interaction and binding capability with DOM than ortho-substituted isomers. This paper shed some lights on the effect of substituent position on the environmental behaviors of PBDEs and PCBs.