Linked Life Data

21052624

Source:http://linkedlifedata.com/resource/pubmed/id/21052624

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
6
pubmed:dateCreated
2010-12-24
pubmed:abstractText
Rate constants of ozone with 39 aromatic compounds in aqueous solution were determined at 298 K. And optimized calculation was carried out at B3LYP/6-311G** level with DFT method. 10 molecular parameters obtained from calculations were selected as the descriptors to establish QSAR models for predicting the rate constants. These descriptors include structural, electronic and thermodynamic parameters. The optimum model was -logk' = 4.656 + 0.015CMA-1.684E (LUMO)-3.057qH(+), of which square regression coefficient R² = 0.791, standard deviation SD = 0.126. Stability of the model was checked by leave-one-out cross-validation and variation inflation factor. The QSAR model showed that the main contribution to degradation was the CMA parameter.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Dec
pubmed:issn
1432-0800
pubmed:author
pubmed:issnType
Electronic
pubmed:volume
85
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
568-72
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Determination of ozonization reaction rate constants of aromatic pollutants and QSAR study.
pubmed:affiliation
Key Laboratory for Petroleum Engineering of the Ministry of Education, China University of Petroleum, Beijing, 102249, China. jianlin92@163.com
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't