PMID- 21244025
OWN - NLM
STAT- MEDLINE
DCOM- 20110817
LR  - 20161125
IS  - 1520-5118 (Electronic)
IS  - 0021-8561 (Linking)
VI  - 59
IP  - 7
DP  - 2011 Apr 13
TI  - Theoretical molecular descriptors relevant to the uptake of persistent organic 
      pollutants from soil by zucchini. A QSAR study.
PG  - 2863-9
LID - 10.1021/jf1038772 [doi]
AB  - The uptake of persistent organic pollutants (POPs) from soil by plants allows the 
      development of phytoremediation protocols to rehabilitate contaminated areas. The 
      use of diverse theoretical descriptors has been reported in the literature for 
      developing quantitative structure-activity relationship (QSAR) models for 
      predicting the bioconcentration factors (BCFs) of POPs in different plants. In 
      this paper an evaluation is given on the molecular properties of POPs in terms of 
      theoretical molecular descriptors that are relevant to the uptake and 
      accumulation of these persistent pollutants from soil by two zucchini varieties. 
      Statistically significant and predictive linear regression models have been 
      developed for the BCF values of 20 polychlorinated 
      dibenzo-p-dioxins/dibenzofurans and 14 polyhalogenated biphenyls in two zucchini 
      varieties based on retrospective data. The relevant parameters have been selected 
      from a set of 1660 DRAGON, 150 VolSurf, and 11 quantum chemical descriptors. The 
      two most significant regression models, containing VolSurf, DRAGON GETAWAY, and 
      quantum chemical descriptors, displayed the following statistical parameters: (eq 
      3) n = 27, R(2) = 0.940, q(2) = 0.922, SE = 0.155, F = 392.1; (eq 4) n = 27, R(2) 
      = 0.921, q(2) = 0.898, SE = 0.161, F = 140.4. Predictive capabilities of the 
      equations have been validated by using external validation sets. The QSAR models 
      proposed might contribute to the development of viable soil remediation 
      strategies.
FAU - Bordas, Barna
AU  - Bordas B
AD  - Plant Protection Institute, Hungarian Academy of Sciences, P.O. Box 102, H-1525 
      Budapest, Hungary. barna.bordas@gmail.com
FAU - Belai, Ivan
AU  - Belai I
FAU - Koomives, Tamas
AU  - Koomives T
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20110118
PL  - United States
TA  - J Agric Food Chem
JT  - Journal of agricultural and food chemistry
JID - 0374755
RN  - 0 (Benzofurans)
RN  - 0 (Polychlorinated Dibenzodioxins)
RN  - 0 (Soil Pollutants)
RN  - 8U54U639VI (dibenzofuran)
SB  - IM
MH  - Benzofurans/chemistry/metabolism
MH  - Cucurbita/*metabolism
MH  - Linear Models
MH  - Polychlorinated Dibenzodioxins/analogs & derivatives/chemistry/metabolism
MH  - *Quantitative Structure-Activity Relationship
MH  - Soil Pollutants/*chemistry/*metabolism
EDAT- 2011/01/20 06:00
MHDA- 2011/08/19 06:00
CRDT- 2011/01/20 06:00
PHST- 2011/01/20 06:00 [entrez]
PHST- 2011/01/20 06:00 [pubmed]
PHST- 2011/08/19 06:00 [medline]
AID - 10.1021/jf1038772 [doi]
PST - ppublish
SO  - J Agric Food Chem. 2011 Apr 13;59(7):2863-9. doi: 10.1021/jf1038772. Epub 2011 
      Jan 18.