A QSAR-like analysis of the adsorption of endocrine disrupting compounds, pharmaceuticals, and personal care products on modified activated carbons

Adam M. Redding; Fred S. Cannon; Shane A. Snyder; Brett J. Vanderford

doi:10.1016/j.watres.2009.05.026

A QSAR-like analysis of the adsorption of endocrine disrupting compounds, pharmaceuticals, and personal care products on modified activated carbons

Adam M. Redding, Fred S. Cannon, Shane A. Snyder, Brett J. Vanderford

Chemical and Environmental Engineering

Research output: Contribution to journal › Article › peer-review

99 Scopus citations

Abstract

Rapid small-scale column tests (RSSCTs) examined the removal of 29 endocrine disrupting compounds (EDCs) and pharmaceutical/personal care products (PPCPs). The RSSCTs employed three lignite variants: HYDRODARCO 4000 (HD4000), steam-modified HD4000, and methane/steam-modified HD4000. RSSCTs used native Lake Mead, NV water spiked with 100-200 ppt each of 29 EDCs/PPCPs. For the steam and methane/steam variants, breakthrough occurred at 14,000-92,000 bed volumes (BV); and this was 3-4 times more bed volumes than for HD4000. Most EDC/PPCP bed life data were describable by a normalized quantitative structure-activity relationship (i.e. QSAR-like model) of the form: BV_p = (frac((TPV × ρ_mc) (e{double-struck, italic}^{0.2812 × pH_s}), CV × C_o)) (0.2758 × ⁸χ_p + 0.0011 × FOSA). where TPV is the pore volume, ρ_mc is the apparent density, CV is the molecular volume, C_o is the concentration, ⁸χ_p depicts the molecule's compactness, and FOSA is the molecule's hydrophobic surface area.

Original language	English (US)
Pages (from-to)	3849-3861
Number of pages	13
Journal	Water research
Volume	43
Issue number	15
DOIs	https://doi.org/10.1016/j.watres.2009.05.026
State	Published - Aug 2009

Keywords

Activated carbon
Chi index
Endocrine disrupting compounds
Pharmaceuticals
QSAR

ASJC Scopus subject areas

Ecological Modeling
Water Science and Technology
Waste Management and Disposal
Pollution

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10.1016/j.watres.2009.05.026

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@article{e5920f6ee71d458fb296411e9419fcfb,

title = "A QSAR-like analysis of the adsorption of endocrine disrupting compounds, pharmaceuticals, and personal care products on modified activated carbons",

abstract = "Rapid small-scale column tests (RSSCTs) examined the removal of 29 endocrine disrupting compounds (EDCs) and pharmaceutical/personal care products (PPCPs). The RSSCTs employed three lignite variants: HYDRODARCO 4000 (HD4000), steam-modified HD4000, and methane/steam-modified HD4000. RSSCTs used native Lake Mead, NV water spiked with 100-200 ppt each of 29 EDCs/PPCPs. For the steam and methane/steam variants, breakthrough occurred at 14,000-92,000 bed volumes (BV); and this was 3-4 times more bed volumes than for HD4000. Most EDC/PPCP bed life data were describable by a normalized quantitative structure-activity relationship (i.e. QSAR-like model) of the form: BVp = (frac((TPV × ρmc) (e{double-struck, italic}0.2812 × pHs), CV × Co)) (0.2758 × 8χp + 0.0011 × FOSA). where TPV is the pore volume, ρmc is the apparent density, CV is the molecular volume, Co is the concentration, 8χp depicts the molecule's compactness, and FOSA is the molecule's hydrophobic surface area.",

keywords = "Activated carbon, Chi index, Endocrine disrupting compounds, Pharmaceuticals, QSAR",

author = "Redding, {Adam M.} and Cannon, {Fred S.} and Snyder, {Shane A.} and Vanderford, {Brett J.}",

note = "Funding Information: The authors thank Norit Americas for providing the commercial carbon sample. This work was funded through the National Science Foundation (grant #0202177), the Consortium for Premium Carbon Products from Coal (CPCPC), the City of Cincinnati, OH, USA and the American Water Works Research Foundation (AwwaRF). ",

year = "2009",

month = aug,

doi = "10.1016/j.watres.2009.05.026",

language = "English (US)",

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journal = "Water Research",

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T1 - A QSAR-like analysis of the adsorption of endocrine disrupting compounds, pharmaceuticals, and personal care products on modified activated carbons

AU - Redding, Adam M.

AU - Cannon, Fred S.

AU - Snyder, Shane A.

AU - Vanderford, Brett J.

N1 - Funding Information: The authors thank Norit Americas for providing the commercial carbon sample. This work was funded through the National Science Foundation (grant #0202177), the Consortium for Premium Carbon Products from Coal (CPCPC), the City of Cincinnati, OH, USA and the American Water Works Research Foundation (AwwaRF).

PY - 2009/8

Y1 - 2009/8

N2 - Rapid small-scale column tests (RSSCTs) examined the removal of 29 endocrine disrupting compounds (EDCs) and pharmaceutical/personal care products (PPCPs). The RSSCTs employed three lignite variants: HYDRODARCO 4000 (HD4000), steam-modified HD4000, and methane/steam-modified HD4000. RSSCTs used native Lake Mead, NV water spiked with 100-200 ppt each of 29 EDCs/PPCPs. For the steam and methane/steam variants, breakthrough occurred at 14,000-92,000 bed volumes (BV); and this was 3-4 times more bed volumes than for HD4000. Most EDC/PPCP bed life data were describable by a normalized quantitative structure-activity relationship (i.e. QSAR-like model) of the form: BVp = (frac((TPV × ρmc) (e{double-struck, italic}0.2812 × pHs), CV × Co)) (0.2758 × 8χp + 0.0011 × FOSA). where TPV is the pore volume, ρmc is the apparent density, CV is the molecular volume, Co is the concentration, 8χp depicts the molecule's compactness, and FOSA is the molecule's hydrophobic surface area.

AB - Rapid small-scale column tests (RSSCTs) examined the removal of 29 endocrine disrupting compounds (EDCs) and pharmaceutical/personal care products (PPCPs). The RSSCTs employed three lignite variants: HYDRODARCO 4000 (HD4000), steam-modified HD4000, and methane/steam-modified HD4000. RSSCTs used native Lake Mead, NV water spiked with 100-200 ppt each of 29 EDCs/PPCPs. For the steam and methane/steam variants, breakthrough occurred at 14,000-92,000 bed volumes (BV); and this was 3-4 times more bed volumes than for HD4000. Most EDC/PPCP bed life data were describable by a normalized quantitative structure-activity relationship (i.e. QSAR-like model) of the form: BVp = (frac((TPV × ρmc) (e{double-struck, italic}0.2812 × pHs), CV × Co)) (0.2758 × 8χp + 0.0011 × FOSA). where TPV is the pore volume, ρmc is the apparent density, CV is the molecular volume, Co is the concentration, 8χp depicts the molecule's compactness, and FOSA is the molecule's hydrophobic surface area.

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KW - Chi index

KW - Endocrine disrupting compounds

KW - Pharmaceuticals

KW - QSAR

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A QSAR-like analysis of the adsorption of endocrine disrupting compounds, pharmaceuticals, and personal care products on modified activated carbons

Abstract

Keywords

ASJC Scopus subject areas

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