Linked Life Data

16524106

Source:http://linkedlifedata.com/resource/pubmed/id/16524106

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
2
pubmed:dateCreated
2006-3-9
pubmed:abstractText
Using the molecular electronegativity distance vector (MEDV) descriptors derived directly from the molecular topological structures, the gas chromatographic relative retention times (RRTs) of 209 polychlorinated biphenyls (PCBs) on the SE-54 stationary phase were predicted. A five-variable regression equation with the correlation coefficient of 0.9964 and the root mean square errors of 0.0152 was developed. The descriptors included in the equation represent degree of chlorination (nCl), nonortho index (Ino), and interactions between three pairs of atom types, i.e., atom groups -C= and -C=, -C= and >C=, -C= and -Cl. It has been proved that the retention times of all 209 PCB congeners can be accurately predicted as long as there are more than 50 calibration compounds. In the same way, the MEDV descriptors are also used to develop the five- or six-variable models of RRTs of PCBs on other 18 stationary phases and the correlation coefficients in both modeling stage and LOO cross-validation step are not lower than 0.99 except two models.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1615-9306
pubmed:author
pubmed:issnType
Print
pubmed:volume
29
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
296-301
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
Prediction of chromatographic relative retention time of polychlorinated biphenyls from the molecular electronegativity distance vector.
pubmed:affiliation
State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Nanjing, P. R. China. ssliuhl@263.net
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't, Validation Studies