Estimating the persistence of organic contaminants in indirect potable reuse systems using quantitative structure activity relationship (QSAR)

Seung Joo Lim, Peter Fox

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Predictions from the quantitative structure activity relationship (QSAR) model EPI Suite were modified to estimate the persistence of organic contaminants in indirect potable reuse systems. The modified prediction included the effects of sorption, biodegradation, and oxidation that may occur during sub-surface transport. A retardation factor was used to simulate the mobility of adsorbed compounds during sub-surface transport to a recovery well. A set of compounds with measured persistent properties during sub-surface transport was used to validate the results of the modifications to the predictions of EPI Suite. A comparison of the predicted values and measured values was done and the residual sum of the squares showed the importance of including oxidation and sorption. Sorption was the most important factor to include in predicting the fates of organic chemicals in the sub-surface environment.

Original languageEnglish (US)
Pages (from-to)1-7
Number of pages7
JournalScience of the Total Environment
Volume433
DOIs
StatePublished - Sep 1 2012

Keywords

  • AOPWIN
  • BIOWIN
  • EPI Suite
  • Half life
  • Indirect potable reuse

ASJC Scopus subject areas

  • Environmental Engineering
  • Environmental Chemistry
  • Waste Management and Disposal
  • Pollution

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