Estimating the fates of organic contaminants in an aquifer using QSAR

Seung Joo Lim, Peter Fox

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

The quantitative structure activity relationship (QSAR) model, BIOWIN, was modified to more accurately estimate the fates of organic contaminants in an aquifer. The predictions from BIOWIN were modified to include oxidation and sorption effects. The predictive model therefore included the effects of sorption, biodegradation, and oxidation. A total of 35 organic compounds were used to validate the predictive model. The majority of the ratios of predicted half-life to measured half-life were within a factor of 2 and no ratio values were greater than a factor of 5. In addition, the accuracy of estimating the persistence of organic compounds in the sub-surface was superior when modified by the relative fraction adsorbed to the solid phase, 1/Rf, to that when modified by the remaining fraction of a given compound adsorbed to a solid, 1 - fs.

Original languageEnglish (US)
Pages (from-to)153-159
Number of pages7
JournalWater Science and Technology
Volume68
Issue number1
DOIs
StatePublished - Aug 12 2013

Keywords

  • Aquifer
  • BIOWIN
  • EPI suite
  • QSAR

ASJC Scopus subject areas

  • Environmental Engineering
  • Water Science and Technology

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