PMID- 26874948
OWN - NLM
STAT- MEDLINE
DCOM- 20161213
LR  - 20181113
IS  - 0948-5023 (Electronic)
IS  - 0948-5023 (Linking)
VI  - 22
IP  - 3
DP  - 2016 Mar
TI  - Estimation of melting points of large set of persistent organic pollutants 
      utilizing QSPR approach.
PG  - 55
LID - 10.1007/s00894-016-2917-0 [doi]
AB  - The presence of polyhalogenated persistent organic pollutants (POPs), such as 
      Cl/Br-substituted benzenes, biphenyls, diphenyl ethers, and naphthalenes has been 
      identified in all environmental compartments. The exposure to these compounds can 
      pose potential risk not only for ecological systems, but also for human health. 
      Therefore, efficient tools for comprehensive environmental risk assessment for 
      POPs are required. Among the factors vital for environmental transport and fate 
      processes is melting point of a compound. In this study, we estimated the melting 
      points of a large group (1419 compounds) of chloro- and bromo- derivatives of 
      dibenzo-p-dioxins, dibenzofurans, biphenyls, naphthalenes, diphenylethers, and 
      benzenes by utilizing quantitative structure-property relationship (QSPR) 
      techniques. The compounds were classified by applying structure-based clustering 
      methods followed by GA-PLS modeling. In addition, random forest method has been 
      applied to develop more general models. Factors responsible for melting point 
      behavior and predictive ability of each method were discussed.
FAU - Watkins, Marquita
AU  - Watkins M
AD  - Interdisciplinary Center for Nanotoxicity, Department of Chemistry and 
      Biochemistry, Jackson State University, P.O. Box: 17910, Jackson, MS, USA.
FAU - Sizochenko, Natalia
AU  - Sizochenko N
AD  - Interdisciplinary Center for Nanotoxicity, Department of Chemistry and 
      Biochemistry, Jackson State University, P.O. Box: 17910, Jackson, MS, USA.
FAU - Rasulev, Bakhtiyor
AU  - Rasulev B
AD  - Interdisciplinary Center for Nanotoxicity, Department of Chemistry and 
      Biochemistry, Jackson State University, P.O. Box: 17910, Jackson, MS, USA.
AD  - Center for Computationally Assisted Science and Technology, North Dakota State 
      University, Fargo, ND, USA.
FAU - Leszczynski, Jerzy
AU  - Leszczynski J
AD  - Interdisciplinary Center for Nanotoxicity, Department of Chemistry and 
      Biochemistry, Jackson State University, P.O. Box: 17910, Jackson, MS, USA. 
      jerzy@icnanotox.org.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20160213
PL  - Germany
TA  - J Mol Model
JT  - Journal of molecular modeling
JID - 9806569
RN  - 0 (Environmental Pollutants)
RN  - 0 (Organic Chemicals)
SB  - IM
MH  - Cluster Analysis
MH  - Environmental Pollutants/*chemistry
MH  - Models, Chemical
MH  - Models, Statistical
MH  - Organic Chemicals/*chemistry
MH  - *Quantitative Structure-Activity Relationship
MH  - *Transition Temperature
OTO - NOTNLM
OT  - Melting point
OT  - Organic pollutants
OT  - POPs
OT  - Partial least squares
OT  - QSPR
OT  - Random forest
EDAT- 2016/02/15 06:00
MHDA- 2016/12/15 06:00
CRDT- 2016/02/15 06:00
PHST- 2015/10/23 00:00 [received]
PHST- 2016/01/18 00:00 [accepted]
PHST- 2016/02/15 06:00 [entrez]
PHST- 2016/02/15 06:00 [pubmed]
PHST- 2016/12/15 06:00 [medline]
AID - 10.1007/s00894-016-2917-0 [pii]
AID - 10.1007/s00894-016-2917-0 [doi]
PST - ppublish
SO  - J Mol Model. 2016 Mar;22(3):55. doi: 10.1007/s00894-016-2917-0. Epub 2016 Feb 13.