PMID- 31450211
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20200303
LR  - 20200303
IS  - 1873-3336 (Electronic)
IS  - 0304-3894 (Linking)
VI  - 382
DP  - 2020 Jan 15
TI  - Chemometric modeling to predict air half-life of persistent organic pollutants 
      (POPs).
PG  - 121035
LID - S0304-3894(19)30989-6 [pii]
LID - 10.1016/j.jhazmat.2019.121035 [doi]
AB  - We have reported here a quantitative structure-property relationship (QSPR) model 
      for prediction of air half-life of organic chemicals using a dataset of 302 
      diverse organic chemicals employing only two-dimensional descriptors with 
      definite physicochemical meaning in order to avoid the computational complexity 
      for higher dimensional molecular descriptors. The developed model was rigorously 
      validated using the internationally accepted internal and external validation 
      metrics. The final partial least squares (PLS) regression model obtained at three 
      latent variables comprises six simple and interpretable 2D descriptors. The 
      simple and highly robust model with good quality of predictions explains 66% for 
      the variance of the training set (R(2)) (64% in terms of LOO variance (Q(2))) and 
      76% for test set variance (R(2)(pred)) (prediction quality). This model might be 
      applicable for data gap filling for determination of POPs in the environment, in 
      case of new or untested chemicals falling within the applicability domain of the 
      model. In general, the model indicates that the air half-life of organic 
      chemicals increases with presence of H-bond acceptor atoms, number of halogen 
      atoms and presence of the R-CH-X fragment and lipophilicity, and decreases with 
      presence of a number of halogens on ring C(sp3) (substitution of halogen atoms on 
      a ring).
CI  - Copyright (c) 2019 Elsevier B.V. All rights reserved.
FAU - Khan, Pathan Mohsin
AU  - Khan PM
AD  - Department of Pharmacoinformatics, National Institute of Pharmaceutical 
      Educational and Research (NIPER), Chunilal Bhawan, 168, Manikata Main Road, 
      700054, Kolkata, India.
FAU - Baderna, Diego
AU  - Baderna D
AD  - Laboratory of Environmental Chemistry and Toxicology, Istituto Di Ricerche 
      Farmacologiche Mario Negri IRCCS, Via Mario Negri, 2, 20156, Milano, Italy.
FAU - Lombardo, Anna
AU  - Lombardo A
AD  - Laboratory of Environmental Chemistry and Toxicology, Istituto Di Ricerche 
      Farmacologiche Mario Negri IRCCS, Via Mario Negri, 2, 20156, Milano, Italy.
FAU - Roy, Kunal
AU  - Roy K
AD  - Laboratory of Environmental Chemistry and Toxicology, Istituto Di Ricerche 
      Farmacologiche Mario Negri IRCCS, Via Mario Negri, 2, 20156, Milano, Italy; Drug 
      Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical 
      Technology, Jadavpur University, 188 Raja S C Mullick Road, 700032, Kolkata, 
      India. Electronic address: kunal.roy@jadavpuruniversity.in.
FAU - Benfenati, Emilio
AU  - Benfenati E
AD  - Laboratory of Environmental Chemistry and Toxicology, Istituto Di Ricerche 
      Farmacologiche Mario Negri IRCCS, Via Mario Negri, 2, 20156, Milano, Italy. 
      Electronic address: Emilio.benfenati@marionegri.it.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20190819
PL  - Netherlands
TA  - J Hazard Mater
JT  - Journal of hazardous materials
JID - 9422688
SB  - IM
OTO - NOTNLM
OT  - Chemometric modeling
OT  - Data gap filling
OT  - POPs
OT  - QSPR
OT  - Validation
EDAT- 2019/08/27 06:00
MHDA- 2019/08/27 06:01
CRDT- 2019/08/27 06:00
PHST- 2019/04/20 00:00 [received]
PHST- 2019/07/18 00:00 [revised]
PHST- 2019/08/17 00:00 [accepted]
PHST- 2019/08/27 06:00 [pubmed]
PHST- 2019/08/27 06:01 [medline]
PHST- 2019/08/27 06:00 [entrez]
AID - S0304-3894(19)30989-6 [pii]
AID - 10.1016/j.jhazmat.2019.121035 [doi]
PST - ppublish
SO  - J Hazard Mater. 2020 Jan 15;382:121035. doi: 10.1016/j.jhazmat.2019.121035. Epub 
      2019 Aug 19.