PMID- 16919308
OWN - NLM
STAT- MEDLINE
DCOM- 20070510
LR  - 20081121
IS  - 0045-6535 (Print)
IS  - 0045-6535 (Linking)
VI  - 66
IP  - 6
DP  - 2007 Jan
TI  - QSPR study of polychlorinated diphenyl ethers by molecular electronegativity 
      distance vector (MEDV-4).
PG  - 1039-51
AB  - Polychlorinated diphenyl ethers (PCDEs) have received more and more concerns as a 
      group of ubiquitous potential persistent organic pollutants (POPs). By using 
      molecular electronegativity distance vector (MEDV-4), multiple linear regression 
      (MLR) models are developed for sub-cooled liquid vapor pressures (P(L)), 
      n-octanol/water partition coefficients (K(OW)) and sub-cooled liquid water 
      solubilities (S(W,L)) of 209 PCDEs and diphenyl ether. The correlation 
      coefficients (R) and the leave-one-out cross-validation (LOO) correlation 
      coefficients (R(CV)) of all the 6-descriptor models for logP(L), logK(OW) and 
      logS(W,L) are more than 0.98. By using stepwise multiple regression (SMR), the 
      descriptors are selected and the resulting models are 5-descriptor model for 
      logP(L), 4-descriptor model for logK(OW), and 6-descriptor model for logS(W,L), 
      respectively. All these models exhibit excellent estimate capabilities for 
      internal sample set and good predictive capabilities for external samples set. 
      The consistency between observed and estimated/predicted values for logP(L) is 
      the best (R=0.996, R(CV)=0.996), followed by logK(OW) (R=0.992, R(CV)=0.992) and 
      logS(W,L) (R=0.983, R(CV)=0.980). By using MEDV-4 descriptors, the QSPR models 
      can be used for prediction and the model predictions can hence extend the current 
      database of experimental values.
FAU - Sun, Lili
AU  - Sun L
AD  - School of Pharmaceutical Sciences, Research Laboratory of Pharmaceutical 
      Chemistry and Biomaterials, Chongqing University of Medical Sciences, Chongqing 
      400016, China. sunlltxc@hotmail.com
FAU - Zhou, Liping
AU  - Zhou L
FAU - Yu, Yu
AU  - Yu Y
FAU - Lan, Yukun
AU  - Lan Y
FAU - Li, Zhiliang
AU  - Li Z
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20060817
PL  - England
TA  - Chemosphere
JT  - Chemosphere
JID - 0320657
RN  - 0 (Halogenated Diphenyl Ethers)
RN  - 0 (Phenyl Ethers)
RN  - 0 (polychlorinated diphenyl ethers)
SB  - IM
MH  - Halogenated Diphenyl Ethers
MH  - Molecular Structure
MH  - Phenyl Ethers/*chemistry
MH  - Quantitative Structure-Activity Relationship
EDAT- 2006/08/22 09:00
MHDA- 2007/05/11 09:00
CRDT- 2006/08/22 09:00
PHST- 2006/01/25 00:00 [received]
PHST- 2006/07/02 00:00 [revised]
PHST- 2006/07/07 00:00 [accepted]
PHST- 2006/08/22 09:00 [pubmed]
PHST- 2007/05/11 09:00 [medline]
PHST- 2006/08/22 09:00 [entrez]
AID - S0045-6535(06)00874-5 [pii]
AID - 10.1016/j.chemosphere.2006.07.013 [doi]
PST - ppublish
SO  - Chemosphere. 2007 Jan;66(6):1039-51. doi: 10.1016/j.chemosphere.2006.07.013. Epub 
      2006 Aug 17.