id:"swepub:oai:DiVA.org:umu-71652"
Search: id:"swepub:oai:DiVA.org:umu-71652" > On the use of elect...
- 1 of 1
- Previous record
- Next record
- To hitlist
On the use of electronic descriptors for QSAR modelling of PCDDs, PCDFs and dioxin-like PCBs£ :
-
- Larsson, Malin (author)
- Umeå universitet,Kemiska institutionen
-
- Kumar Mishra, Brijesh (author)
- Umeå universitet,Kemiska institutionen
-
- Tysklind, Mats (author)
- Umeå universitet,Kemiska institutionen
- show more...
- show less...
- (creator_code:org_t)
- Taylor & Francis Group, 2013
- 2013
- English.
- In: SAR and QSAR in environmental research (Print). - : Taylor & Francis Group. - 1062-936X .- 1029-046X. ; 24:6, s. 461-479
- Journal article (peer-reviewed)
Abstract
Subject headings
Close
- The electronic properties of 29 polychlorinated dibenzo-p-dioxins and dibenzofurans and dioxin-like polychlorinated biphenyls that have been included in the toxic equivalency factor system have been investigated and used to derive quantum mechanical (QM) chemical descriptors for QSAR modelling. Their utility in this context was investigated alongside descriptors based on ultraviolet absorption data and traditional 2D descriptors including log Kow, polarizability, molecular surface properties, van der Waals volume and selected connectivity indices. The QM descriptors were calculated using the semi-empirical AM1 method and the density functional theory method B3-LYP/6-31G(∗∗). Atom-specific and molecular quantum chemical descriptors were calculated to compare the electronic properties of dioxin-like compounds regardless of their chemical class, with particular emphasis on the lateral positions. Multivariate analysis revealed differences between the chemical classes in terms of their electronic properties and also highlighted differences between congeners. The results obtained demonstrated the importance of considering molecular orbital energies, but also indicated that the ratios of the coefficients of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) at the lateral carbons were important. In addition, the digitalized UV spectra contained chemical information that provided crucial insights into dioxin-like activity.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Dioxins
- ultraviolet
- electronic descriptors
- density functional theory
- semi-empirical
- QSAR
- toxic equivalency factor
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
- SAR and QSAR in environmental research (Print) (Search for host publication in LIBRIS)
To the university's database
- 1 of 1
- Previous record
- Next record
- To hitlist
Find more in SwePub
- By the author/editor
- Larsson, Malin
- Kumar Mishra, Br ...
- Tysklind, Mats
- Linusson, Anna
- Andersson, Patri ...
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Chemical Science ...
- Articles in the publication
- SAR and QSAR in ...
- By the university
- Umeå University
Search outside SwePub
- Extend your search to:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - National Library Systems
- LIBRIS.kb.se
