Modeling the BCF of persistent organic pollutants

B. Bordás, I. Bélai, T. Kőmíves

Research output: Contribution to journalArticle

Abstract

The uptake of persistent organic pollutants (POPs) from soil by plants allows the development of phytoremediation protocols to rehabilitate contaminated areas. In this study theoretical descriptors have been employed as independent variables for developing quantitative structure-activity relationship (QSAR) models for predicting the bioconcentration factors (BCFs) of POPs in different plants. A quantitative estimation has been given on the molecular properties of POPs in terms of theoretical molecular descriptors that are relevant to the uptake from soil and pharmacokinetic behavior in plants. The study resulted in statistically significant linear regression models 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 parameters have been selected from a set of 1660 DRAGON, 150 VolSurf and 11 Quantum Chemical descriptors. The best regression model (Eq. 1), employing VolSurf, DRAGON GETAWAY and quantum chemical descriptors, displayed the following highly significant statistical parameters: n=27, R2=0.940, SE=0.155, F=392.1, q2=0.922; external validation set: n=7, R 2=0.739, q2=0.47, SE=0.338, F=14.2 It is suggested that the QSAR models proposed might contribute to the development of workable soil remediation strategies.

Original languageEnglish
Pages (from-to)327-330
Number of pages4
JournalActa Phytopathologica et Entomologica Hungarica
Volume47
Issue number2
DOIs
Publication statusPublished - Dec 1 2012

Fingerprint

persistent organic pollutants
bioaccumulation factor
quantitative structure-activity relationships
dibenzofuran
soil remediation
polychlorinated dibenzodioxins
uptake mechanisms
zucchini
phytoremediation
biphenyl
pharmacokinetics
plant development
soil

Keywords

  • BC F
  • Bioconcentration factor
  • Descriptor
  • Dioxin
  • DRAGON software
  • Modeling
  • Persistent organic pollutant
  • Phytoremediation
  • Plant
  • POP
  • QSAR
  • Sybyl
  • VolSurf
  • Zucchini

ASJC Scopus subject areas

  • Insect Science
  • Plant Science

Cite this

Modeling the BCF of persistent organic pollutants. / Bordás, B.; Bélai, I.; Kőmíves, T.

In: Acta Phytopathologica et Entomologica Hungarica, Vol. 47, No. 2, 01.12.2012, p. 327-330.

Research output: Contribution to journalArticle

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