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Quantitative structure-Photodegradation relationships of polybrominated diphenyl ethers, phenoxyphenols and selected organochlorines

Heimstad, Eldbjørg Sofie (author)
Moreira Bastos, Patricia, 1978- (author)
Stockholms universitet,Institutionen för miljökemi
Eriksson, Johan, 1956- (author)
Stockholms universitet,Institutionen för miljökemi
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Bergman, Åke, 1950- (author)
Stockholms universitet,Institutionen för miljökemi
Harju, Mikael (author)
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 (creator_code:org_t)
Elsevier BV, 2009
2009
English.
In: Chemosphere. - : Elsevier BV. - 0045-6535 .- 1879-1298. ; 77:7, s. 914-921
  • Journal article (peer-reviewed)
Abstract Subject headings
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  • Among other developments, the technological revolution has lead to introduction of new chemicals to better serve in instruments and materials. The consequences of the extensive increase in use of new chemicals can be detected in the environment world wide, i.e. in wildlife and humans. To ensure this problem to be minimised in the future, new chemicals need to be subjected to predictive assessments before commercialised. To facilitate screening, qualitative structure-activity relationships, quantitative structure-activity relationships may be applied to describe reactivity of chemicals. Physico-chemical properties of chemicals such as partition coefficients and half-lives for the various environmental compartments are essential input data in multimedia environmental fate models. In this study we examine how structural characteristics can quantitatively describe laboratory determined photolytic half-lives of halogenated compounds of different classes, such as polybrominated diphenyl ethers (PBDEs), hydroxylated brominated diphenyl ethers (OH-PBDEs), and other organohalogens. A total of 30 chemicals with experimentally measured half-lives are used. Results reveal that the most important descriptors for describing the half-lives of the brominated compounds are the energy gap (GAP-1) between HOMO-1 and LUMO, the lowest partial charge on a halogen atom (Qhal-), topological polar surface area (TPSA), the atom with highest radical superdelocalizability (Rad-super+) and LUMO density (LUMO+).

Subject headings

NATURVETENSKAP  -- Kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Keyword

QSAR
QSPR
OH-PBDEs
PBDEs
Photodegradation
Water-methanol
Environmental Chemistry
miljökemi

Publication and Content Type

ref (subject category)
art (subject category)

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