PMID- 20452639
OWN - NLM
STAT- MEDLINE
DCOM- 20101007
LR  - 20191210
IS  - 1879-1298 (Electronic)
IS  - 0045-6535 (Linking)
VI  - 80
IP  - 6
DP  - 2010 Jul
TI  - QSPR studies on soot-water partition coefficients of persistent organic 
      pollutants by using artificial neural network.
PG  - 671-5
LID - 10.1016/j.chemosphere.2010.04.013 [doi]
AB  - Two quantitative structure property relationship (QSPR) models for predicting 
      soot-water partition coefficients (K(sc)) of 25 persistent organic pollutants 
      (POPs) were developed. One model was established with linear artificial neural 
      network (L-ANN), the other model was developed by using back propagation 
      artificial neural network (BP-ANN). Leave one out cross validation was adopted to 
      assess the predictive ability of the developed models. For the L-ANN model, the 
      square of correlation coefficient (R(2)) between the predicted and experimental 
      log K(SC) is 0.8358 and the RMS%RE is 6.32 for all the compounds. For the BP-ANN 
      model, R(2) is 0.9628 and the RMS%RE is 4.12 for all the compounds. The result of 
      leave one out cross validation demonstrates that both L-ANN and BP-ANN are 
      practicable for developing the QSPR model for K(SC) of the investigated POPs. 
      However, the model established with BP-ANN is better than the model established 
      with L-ANN in prediction accuracy. It is shown that BP-ANN is a promising method 
      for developing QSPR models for K(SC) of POPs.
CI  - 2010 Elsevier Ltd. All rights reserved.
FAU - Jiao, Long
AU  - Jiao L
AD  - College of Chemistry and Chemical Engineering, Xi'an Shiyou University, Xi'an, 
      710065, PR China. mop@xsyu.edu.cn
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20100510
PL  - England
TA  - Chemosphere
JT  - Chemosphere
JID - 0320657
RN  - 0 (Environmental Pollutants)
RN  - 0 (Organic Chemicals)
RN  - 0 (Soot)
RN  - 059QF0KO0R (Water)
SB  - IM
MH  - Environmental Pollutants/*chemistry
MH  - Neural Networks, Computer
MH  - Organic Chemicals/*chemistry
MH  - Quantitative Structure-Activity Relationship
MH  - Software
MH  - Soot/*chemistry
MH  - Water/*chemistry
EDAT- 2010/05/11 06:00
MHDA- 2010/10/12 06:00
CRDT- 2010/05/11 06:00
PHST- 2009/12/07 00:00 [received]
PHST- 2010/03/08 00:00 [revised]
PHST- 2010/04/02 00:00 [accepted]
PHST- 2010/05/11 06:00 [entrez]
PHST- 2010/05/11 06:00 [pubmed]
PHST- 2010/10/12 06:00 [medline]
AID - S0045-6535(10)00420-0 [pii]
AID - 10.1016/j.chemosphere.2010.04.013 [doi]
PST - ppublish
SO  - Chemosphere. 2010 Jul;80(6):671-5. doi: 10.1016/j.chemosphere.2010.04.013. Epub 
      2010 May 10.