The prediction of partitioning coefficients for chemicals causing environmental concern

Chu, Wei; Chan, K. H.

doi:10.1016/s0048-9697(99)00472-6

Cited by 55 publications

(39 citation statements)

References 9 publications

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“…Many studies also showed that K oc values of hydrophobic contaminants in suspended particulates or sediments were closely related to their K ow values (Qiao et al 2008;Karickhoff 1981;Chu and Chan 2000). It is widely acknowledged that K DOC is also closely related to K ow (Burkhard 2000).…”

Section: Discussionmentioning

confidence: 99%

Impacts of particulate organic carbon and dissolved organic carbon on removal of polycyclic aromatic hydrocarbons, organochlorine pesticides, and nonylphenols in a wetland

Luo

Cao

et al. 2009

J Soils Sediments

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Background, aim, and scope The potential of wetlands for controlling point-and nonpoint-source pollution in surface water has attracted increasing interest. The partitioning process of organic contaminants between water, particulate organic carbon (POC) and dissolved organic carbon (DOC), impacts their behaviors in the aquatic environments. Meantime, the partitioning process of organic contaminants is closely related to their physicochemical properties, such as hydrophobicity (or K ow ), and their fates in wetlands may vary greatly depending on physicochemical properties. The aim of this study was to examine fates and removals of polycyclic aromatic hydrocarbons (PAHs), organochlorine pesticides (OCPs) and nonylphenols (NPs) in a wetland in Beijing, China, and provide useful information for ecological remediation. Materials and methods Water samples, collected at five sites from inlet to outlet of the wetland once a month in summer 2006, were immediately filtered within 2 days through 0.45-μm glass fiber prefilters and enriched by solid-phase extraction. The filtered particulates were collected as the total suspended particulates (TSPs), freeze-dried, and Soxhletextracted. After extraction, samples were purified following a clean-up procedure and analyzed by GC-MS.Results TSPs could be removed efficiently with a removal rate of 97.4%, and DOC could be moderately removed with a removal rate of 44.7% from inlet to outlet. The total removals of target contaminants varied widely from null to 82.0%. A good correlation between logK ow and logK oc (organic-carbon-normalized suspended-particulate partition coefficient) was observed (r 2 =0.84 for PAHs and r 2 =0.86 for OCPs, p<0.01). Ratios of the POC-bound fraction of target contaminants (or DOC-bound fraction) to the freely dissolved fraction increased with their K ow values. The removal of the POC fraction contributed more than 50% to the total removal for the contaminants with logK ow >5.0. Only a small portion of the removal was attributed to the removal of the freely dissolved fraction. Discussion Hydrophobic compounds such as PAHs and OCPs with higher K ow values would show stronger POC or DOC preference. Their removal depended greatly on their K ow values and the removal of total suspended particulates. On the other hand, concentrations of NPs decreased little in the wetland, probably due to their production through degradation of their precursors and relatively low hydrophobicity. Conclusions POC and DOC play essential roles on the fates and removals of hydrophobic organic contaminants in the wetland. The removal of target contaminants with a high K ow should be mainly through association with the suspended particulates which were precipitated and retained in the wetland. The fates of the organic contaminants in the wetland greatly depended on their hydrophobicities. Recommendations and perspectives Further work should be done to study the influence of hydraulic retention time and some other environmental factors, e.g., temperature, on removals and fate...

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Section: Discussionmentioning

confidence: 99%

Impacts of particulate organic carbon and dissolved organic carbon on removal of polycyclic aromatic hydrocarbons, organochlorine pesticides, and nonylphenols in a wetland

Luo

Cao

et al. 2009

J Soils Sediments

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“…The environmental fate of organic compounds is also correlated with the soil adsorption partition coefficient K OC . The modeling of these properties from structural parameters, with various QSPR models, has been investigated in many papers [3][4][5][6][7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)

Ivanciuc

Klein

2006

IJMS

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Due to their widespread use in bactericides, insecticides, herbicides, and fungicides, chlorophenols represent an important source of soil contaminants. The environmental fate of these chemicals depends on their physico-chemical properties. In the absence of experimental values for these physico-chemical properties, one can use predicted values computed with quantitative structure-property relationships (QSPR). As an alternative to correlations to molecular structure we have studied the super-structure of a reaction network, thereby developing three new QSSPR models (poset-average, clusterexpansion, and splinoid poset) that can be applied to chemical compounds which can be hierarchically ordered into a reaction network. In the present work we illustrate these poset QSSPR models for the correlation of the octanol/water partition coefficient (log K ow ) and the soil sorption coefficient (log K OC ) of chlorophenols. Excellent results are obtained for all QSSPR poset models to yield: log K ow , r = 0.991, s = 0.107, with the cluster-expansion QSSPR; and log K OC , r = 0.938, s = 0.259, with the spline QSSPR. Thus, the poset QSSPR models predict environmentally important properties of chlorophenols.

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“…It may indicate possible migration of HCHs in sediment profiles. The water solubility of HCHs is usually higher than DDTs and other OPs, especially δ-HCH (Verschueren 1983;Chu and Chan 2000) The total DDTs in sediments ranged from 1.56 -26.5 ng/g in the sediment profile (Table 1). The concentrations were usually higher than the mean value (2.84 ng/g) in surface sediments of the Pearl River Estuary (Hong et al 1999), particularly in the top layers of the profile (see Fig.…”

Section: Resultsmentioning

confidence: 99%

Distribution of Organochlorine Pesticides in a Sediment Profile of the Pearl River Estuary

Zhang

et al. 2001

Bull. Environ. Contam. Toxicol.

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The prediction of partitioning coefficients for chemicals causing environmental concern

Cited by 55 publications

References 9 publications

Impacts of particulate organic carbon and dissolved organic carbon on removal of polycyclic aromatic hydrocarbons, organochlorine pesticides, and nonylphenols in a wetland

Impacts of particulate organic carbon and dissolved organic carbon on removal of polycyclic aromatic hydrocarbons, organochlorine pesticides, and nonylphenols in a wetland

Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)

Distribution of Organochlorine Pesticides in a Sediment Profile of the Pearl River Estuary

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