TY - JOUR
T1 - Adsorptive interaction of cationic pharmaceuticals on activated charcoal
T2 - Experimental determination and QSAR modelling
AU - Zhao, Yufeng
AU - Choi, Jong Won
AU - Bediako, John Kwame
AU - Song, Myung Hee
AU - Lin, Shuo
AU - Cho, Chul Woong
AU - Yun, Yeoung Sang
N1 - Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2018/10/15
Y1 - 2018/10/15
N2 - 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.
AB - 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.
KW - Activated charcoal
KW - Adsorption
KW - Cationic pharmaceuticals
KW - Micropollutants
KW - QSAR
UR - http://www.scopus.com/inward/record.url?scp=85051946442&partnerID=8YFLogxK
U2 - 10.1016/j.jhazmat.2018.08.039
DO - 10.1016/j.jhazmat.2018.08.039
M3 - Article
C2 - 30145479
AN - SCOPUS:85051946442
SN - 0304-3894
VL - 360
SP - 529
EP - 535
JO - Journal of Hazardous Materials
JF - Journal of Hazardous Materials
ER -