PMID- 22377400
OWN - NLM
STAT- MEDLINE
DCOM- 20121026
LR  - 20181201
IS  - 1090-2414 (Electronic)
IS  - 0147-6513 (Linking)
VI  - 80
DP  - 2012 Jun
TI  - A quantitative structure-property relationship analysis of soot-water partition 
      coefficients for persistent organic pollutants.
PG  - 1-5
LID - 10.1016/j.ecoenv.2012.02.002 [doi]
AB  - Geometrical optimization and electrostatic potential calculations have been 
      performed at the HF/6-31G level of theory for investigated persistent organic 
      pollutants (POPs). A number of statistically based parameters have been obtained. 
      Relationship between soot-water partition coefficients (logK(SC)) of POPs and the 
      structural descriptors has been established by the multiple linear regression 
      method. The result shows that the quantities derived from electrostatic potential 
      V(s)(-)  and V(s,max), together with molecular surface area (A(S)) and the energy 
      of the highest occupied molecular orbital (E(HOMO)) can be well used to express 
      the quantitative relationship between structure and logK(SC) (QSPR) of POPs. 
      Predictive capability of the model has been demonstrated by leave-one-out 
      cross-validation with the cross-validated correlation coefficient of 0.9797. 
      Furthermore, the predictive power of this model was further examined for the 
      external test set with the correlation coefficient of 0.9811 between observed and 
      predicted logK(SC), validating the robustness and good predictive ability of our 
      model. Furthermore, in order to further investigate the applicability of these 
      parameters derived from electrostatic potential in prediction of soot-water 
      partition coefficient for organic pollutants, eleven polycyclic aromatic 
      hydrocarbons (PAHs), eleven polychlorinated biphenyls (PCBs) and nine phenyl urea 
      herbicides (PUHs) from other source have also been studied. The QSPR models 
      established may provide a new powerful method for predicting soot-water partition 
      coefficients (logK(SC)) of organic pollutants.
CI  - Copyright (c) 2012 Elsevier Inc. All rights reserved.
FAU - Xu, Hui-Ying
AU  - Xu HY
AD  - College of Biology & Environment Engineering, Zhejiang Shuren University, 
      Hangzhou 310015, China. xuhy65@163.com
FAU - Zou, Jian-Wei
AU  - Zou JW
FAU - Min, Jian-Qing
AU  - Min JQ
FAU - Wang, Wei
AU  - Wang W
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20120227
PL  - Netherlands
TA  - Ecotoxicol Environ Saf
JT  - Ecotoxicology and environmental safety
JID - 7805381
RN  - 0 (Hazardous Substances)
RN  - 0 (Polycyclic Aromatic Hydrocarbons)
RN  - 0 (Soot)
RN  - 059QF0KO0R (Water)
RN  - DFC2HB4I0K (Polychlorinated Biphenyls)
SB  - IM
MH  - Hazardous Substances/*analysis
MH  - Linear Models
MH  - Models, Chemical
MH  - Polychlorinated Biphenyls/analysis/chemistry
MH  - Polycyclic Aromatic Hydrocarbons/analysis/chemistry
MH  - *Quantitative Structure-Activity Relationship
MH  - Soot/*chemistry
MH  - Static Electricity
MH  - Water/*chemistry
EDAT- 2012/03/02 06:00
MHDA- 2012/10/27 06:00
CRDT- 2012/03/02 06:00
PHST- 2011/06/20 00:00 [received]
PHST- 2012/01/31 00:00 [revised]
PHST- 2012/02/02 00:00 [accepted]
PHST- 2012/03/02 06:00 [entrez]
PHST- 2012/03/02 06:00 [pubmed]
PHST- 2012/10/27 06:00 [medline]
AID - S0147-6513(12)00026-7 [pii]
AID - 10.1016/j.ecoenv.2012.02.002 [doi]
PST - ppublish
SO  - Ecotoxicol Environ Saf. 2012 Jun;80:1-5. doi: 10.1016/j.ecoenv.2012.02.002. Epub 
      2012 Feb 27.