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Quantitative structure-property relationships for direct photolysis of polybrominated diphenyl ethers.

Abstract：

:Using semiempirical quantum chemical descriptors, by partial least squares (PLS) regression, quantitative structure-property relationships (QSPRs) were established for direct photolysis quantum yields (Phi) and rate constants (k) of polybrominated diphenyl ether congeners dissolved in water/methanol and methanol solutions, respectively, and irradiated by artificial ultraviolet A light. Q(cum)(2), a parameter indicating robustness and predictive abilities of PLS models, for the significant QSPR models is larger than 0.702. The gap of frontier molecular orbital energies (E(LUMO)-E(HOMO)) and the most positive Mulliken atomic charges on a hydrogen atom (q(H+)) are two main molecular structural factors governing the logPhi values. logPhi increases with increasing E(LUMO)-E(HOMO) and q(H+) values. logk is mainly related to bromination degree and pattern which can be characterized by molecular weight (Mw), average molecular polarizability (alpha), and average Mulliken atomic charges on bromine atoms (q(Br)). logk increases with bromination degree (Mw, alpha) and q(Br).

journal_name

Ecotoxicol Environ Saf

journal_title

Ecotoxicology and environmental safety

authors

Chen J,Wang D,Wang S,Qiao X,Huang L

doi

10.1016/j.ecoenv.2006.01.003

keywords:

subject

Has Abstract

pub_date

2007-03-01 00:00:00

pages

348-52

issue

3

eissn

0147-6513

issn

1090-2414

pii

S0147-6513(06)00019-4

journal_volume

66

pub_type

杂志文章

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