Linked Life Data

18763572

Source:http://linkedlifedata.com/resource/pubmed/id/18763572

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
6
pubmed:dateCreated
2008-9-3
pubmed:abstractText
The photolysis of 16 polychlorinated biphenyls (PCBs) (including mono- through deca-chlorinated) in n-hexane was investigated under ultraviolet irradiation using a 500-W high-pressure mercury lamp. Photolysis of PCBs follows pseudo-first-order reaction kinetics, with photolysis rate constants ranging between 0.0011 s(-1) for PCB-52 and 0.0574 s(-1) for PCB-118. The degradation rates of PCBs by high-pressure mercury lamp irradiation were remarkably independent with respect to the degree of chlorination. Furthermore, partial least squares (PLS) models were developed to provide insight into which aspect of the molecular structure influenced PCB photolysis rate constants. It was found that the photolysis rates of PCBs increased with an increase in the net charge on the carbon atom (qc), (E(LUMO)-E(HOMO))2, and the Y-axis dipole moment (mu(y)) values, or the decrease in the energy of the second highest occupied molecular orbital (E(HOMO-1)), energy of the lowest unoccupied molecular orbital (E(LUMO)), E(LUMO) + E(HOMO), E(LUMO)--E(HOMO), most positive atomic charge (q+), and the twist angle of the chlorine atom (TA) values.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:issn
1001-0742
pubmed:author
pubmed:issnType
Print
pubmed:volume
20
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
753-9
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
Photolysis of mono- through deca-chlorinated biphenyls by ultraviolet irradiation in n-hexane and quantitative structure-property relationship analysis.
pubmed:affiliation
POPs Research Centre, Department of Environmental Science and Engineering, Tsinghua University, Beijing 100084, China. xue-li04@mails.tsinghua.edu.cn
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't