PMID- 15137639
OWN - NLM
STAT- MEDLINE
DCOM- 20040809
LR  - 20131121
IS  - 1001-0742 (Print)
IS  - 1001-0742 (Linking)
VI  - 16
IP  - 2
DP  - 2004
TI  - Predicting physico-chemical properties of polychlorinated diphenyl ethers 
      (PCDEs): potential persistent organic pollutants (POPs).
PG  - 204-7
AB  - 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.
FAU - Huang, Jun
AU  - Huang J
AD  - Department of Environmental Science and Engineering, POPs Research Center, 
      Tsinghua University, Beijing 100084, China.
FAU - Yu, Gang
AU  - Yu G
FAU - Yang, Xi
AU  - Yang X
FAU - Zhang, Zu-lin
AU  - Zhang ZL
LA  - eng
PT  - Comparative Study
PT  - Journal Article
PL  - Netherlands
TA  - J Environ Sci (China)
JT  - Journal of environmental sciences (China)
JID - 100967627
RN  - 0 (Environmental Pollutants)
RN  - 0 (Halogenated Diphenyl Ethers)
RN  - 0 (Phenyl Ethers)
RN  - 0 (polychlorinated diphenyl ethers)
RN  - NV1779205D (1-Octanol)
SB  - IM
MH  - 1-Octanol
MH  - Environmental Pollutants/*analysis
MH  - Halogenated Diphenyl Ethers
MH  - Linear Models
MH  - *Models, Chemical
MH  - Phenyl Ethers/*chemistry
MH  - *Quantitative Structure-Activity Relationship
MH  - Solubility
EDAT- 2004/05/13 05:00
MHDA- 2004/08/10 05:00
CRDT- 2004/05/13 05:00
PHST- 2004/05/13 05:00 [pubmed]
PHST- 2004/08/10 05:00 [medline]
PHST- 2004/05/13 05:00 [entrez]
PST - ppublish
SO  - J Environ Sci (China). 2004;16(2):204-7.