Adsorptive interaction of cationic pharmaceuticals on activated charcoal: Experimental determination and QSAR modelling

Yufeng Zhao, Jong Won Choi, John Kwame Bediako, Myung Hee Song, Shuo Lin, Chul Woong Cho, Yeoung Sang Yun

Research output: Contribution to journalArticlepeer-review

31 Citations (Scopus)

Abstract

Due to high mobility and specific toxic actions of the ionizable pharmaceuticals in surface water with a normal range of pH, the pharmaceuticals should be removed before being discharged. Therefore, this study investigated the adsorptive interactions between cationic pharmaceuticals and a popular adsorbent (i.e., activated charcoal) frequently used in water treatment processes. For that, we performed isotherm experiments and then the results were plotted by Langmuir model to determine the adsorption affinity (b) and capacity (qm). Afterwards, to interpret the adsorption behaviors, two simple prediction models were developed based on quantitative structure-activity relationships (QSAR). In the modelling, molecular weight (MW), polar surface area (PSA), and octanol-water partitioning coefficient (log P) were used as model parameters. In the results, the combinations of these three parameters could predict the adsorption affinity and capacity in R2 of 0.85 and 0.80, respectively. The robustness of models was validated by leave-one-out cross-validation (Q2LOO) and the estimated Q2LOO values were 0.60 and 0.55 for the adsorption affinity and capacity, respectively, which are higher than the acceptability of standard i.e., 0.5.

Original languageEnglish
Pages (from-to)529-535
Number of pages7
JournalJournal of Hazardous Materials
Volume360
DOIs
Publication statusPublished - 15 Oct 2018
Externally publishedYes

Keywords

  • Activated charcoal
  • Adsorption
  • Cationic pharmaceuticals
  • Micropollutants
  • QSAR

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