Linked Life Data

15137639

Source:http://linkedlifedata.com/resource/pubmed/id/15137639

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
2
pubmed:dateCreated
2004-5-12
pubmed:abstractText
Polychlorinated diphenyl ethers (PCDEs) have received more and more concerns as a category of potential persistent organic pollutants (POPs). Modeling its environmental fate and exposure assessment require a number of fundamental physico-chemical properties. However, the experimental data are currently limited due to the difficulty in analysis caused by the complexity of PCDE congeners. As an alternative, the quantitative structure property relationship (QSPR) approach could be used. In this paper, twelve kinds of molecular connectivity indices (MCIs) of all 209 possible molecular structure patterns of PCDEs were calculated. Based on 106 PCDEs with three observed physico-chemical properties-vapour pressure (P0L), aqueous solubility (Sw) and n-octanol/water (Kow) and their MCIs data, a series of QSPR equations were established using multiple linear regression (MLR) method. As a result, three equations with best performance were selected mainly from the view of high regression coefficient (R) and low standard error(SE). All of them showed significant relationship and high accuracy. With these equations the properties of other 103 patterns of PCDEs without the reported observed values were predicted. Furthermore, three partition properties for PCDE congeners-Henry' s Law constants (H), partition coefficients between gas/water (Kgw) and gas/n-octanol (Kgo) were calculated according to the internal relationship among these six properties. These observed and predicted values, in contrast with the criteria listed in the Stockholm treaty about POPs which has been signed by more than ninety countries in May 2001, illustrated that most of PCDEs congeners are potential persistent organic pollutants. As all descriptors/predictors are derived just from the molecular structure itself and without the import of any empirical parameters, this method is impersonal and promising for the estimation of physico-chemical properties of PCDEs.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:issn
1001-0742
pubmed:author
pubmed:issnType
Print
pubmed:volume
16
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
204-7
pubmed:dateRevised
2008-11-21
pubmed:meshHeading
pubmed:year
2004
pubmed:articleTitle
Predicting physico-chemical properties of polychlorinated diphenyl ethers (PCDEs): potential persistent organic pollutants (POPs).
pubmed:affiliation
Department of Environmental Science and Engineering, POPs Research Center, Tsinghua University, Beijing 100084, China.
pubmed:publicationType
Journal Article, Comparative Study