当前位置： SCI文献检索 > ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY期刊下所有文献 > Effect analysis of quantum chemical descriptors and substituent characteristics on Henry's law constants of polybrominated diphenyl ethers at different temperatures.

Effect analysis of quantum chemical descriptors and substituent characteristics on Henry's law constants of polybrominated diphenyl ethers at different temperatures.

Abstract：

:Twelve substituent descriptors, 17 quantum chemical descriptors and 1/T were selected to establish a quantitative structure-property relationship (QSPR) model of Henry's law constants for 7 polybrominated diphenyl ethers (PBDEs) at five different temperatures. Then, the lgH of 202 congeners at different temperatures were predicted. The variation rule and regulating mechanism of lgH was studied from the perspectives of both quantum chemical descriptors and substituent characteristics. The R2 for modeling and testing sets of the final QSPR model are 0.977 and 0.979, respectively, thus indicating good fitness and predictive ability for Henry' law constants of PBDEs at different temperatures. The favorable hydrogen binding sites are the 5,5',6,6'-positions for high substituent congeners and the O atom of the ether bond for low substituent congeners, which affects the interaction between PBDEs and water molecules. lgH is negatively and linearly correlated with 1/T, and the variation trends of lgH with temperature are primarily regulated by individual substituent characteristics, wherein: the more substituents involved, the smaller the lgH. The significant sequence for the main effect of substituent positions is para>meta>ortho, where the ortho-positions are mainly involved in second-order interaction effect (64.01%). Having two substituents in the same ring also provides a significant effect, with 81.36% of second-order interaction effects, particularly where there is an adjacent distribution (55.02%).

journal_name

Ecotoxicol Environ Saf

journal_title

Ecotoxicology and environmental safety

authors

Long J,Youli Q,Yu L

doi

10.1016/j.ecoenv.2017.07.024

subject

Has Abstract

pub_date

2017-11-01 00:00:00

pages

176-183

eissn

0147-6513

issn

1090-2414

pii

S0147-6513(17)30436-0

journal_volume

145

pub_type

杂志文章

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