Linked Life Data

16923596

Source:http://linkedlifedata.com/resource/pubmed/id/16923596

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
7
pubmed:dateCreated
2006-8-22
pubmed:abstractText
Thirty-one thermodynamical and quantum-chemical descriptors were used to characterize all 209 chloro trans-azobenzenes (Ct-ABs, PCt-ABs) in terms of their environmental stability and specific dioxin-like toxicity. Some of the PCt-ABs are produced as a by-side impurity during the manufacture of 3,4-dichloroaniline (DCA) and its derivatives and thus can be found in technical products of certain chloroaniline herbicides. A prepared basic thermodynamic and quantum-chemical property data matrix of PCt-ABs was interpreted using Principal Component Analysis (PCA). The PCA of the thermodynamic and quantum-chemical data matrix created a three-dimensional model that explained 78% (68% + 6% + 4%) of the total variance in the data set. The loading plot shows that the first Principal Component (PC) is influenced by variables describing molecular weight, polarizability and lipophilicity. The second PC was strongly influenced by the most positive partial charge on atoms and the most negative partial charge on atoms. The third PC depends on energy of the highest occupied molecular orbital. Next, factors extracted from PCA were used for selection of a representative set of eight trans-chloroazobenzene congeners, which seemed in the best way reflect a diverse property of all 209 PCt-ABs.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:issn
0360-1234
pubmed:author
pubmed:issnType
Print
pubmed:volume
41
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1131-42
pubmed:dateRevised
2009-7-21
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
Selection of representative congener for polychlorinated trans-azobenzenes (PCt-ABs) based on comprehensive thermodynamical and quantum-chemical characterization.
pubmed:affiliation
Department of Environmental Chemistry and Ecotoxicology, University of Gda?sk, Gda?sk, Poland.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't