Quantitative structure‐activity relationships for predicting soil‐sediment sorption coefficients for organic chemicals

Doucette, William J.

doi:10.1897/01-362

Cited by 113 publications

(84 citation statements)

References 172 publications

(273 reference statements)

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“…It is known that the main adsorption mechanism of organic chemicals on soil is generally hydrophobic interaction with SOM (Doucette 2003;Nguyen et al 2005). However, as discussed previously, the sorption intensity of AAs on soil seemed not to fully conform to this rule, since some of AAs have the arsenate group.…”

Section: Mechanism Of Aromatic Arsenicals (Aas) Adsorption Onto Soil mentioning

confidence: 87%

Adsorption and mobility of aromatic arsenicals in Japanese agricultural soils

Maejima¹,

Murano²,

Iwafune³

et al. 2011

Soil Science and Plant Nutrition

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We investigated the adsorption and mobility of aromatic arsenicals (AAs) in two types of Japanese agricultural soils in batch and column leaching experiments. The amounts of AAs adsorbed onto a Fluvisol (a sandy loam) and an Andosol (a light clay) decreased in the order of phenylarsonic acid (PAA) > methylphenylarsinic acid (MPAA) > diphenylarsinic acid (DPAA) > methyldiphenylarsine oxide (MDPAO) > dimethylphenylarsine oxide (DMPAO). The amounts of all AAs adsorbed onto the Andosol, which had more amorphous minerals and organic carbon, were higher than those adsorbed onto the Fluvisol. The adsorbability of AAs increased with both an increasing arsenate proportion and a decreasing hydrophobicity. This result suggests that the mechanisms of adsorption of AAs onto soil are due mainly to ligand exchange reactions and less to hydrophobic interactions. Mobility in the Fluvisol decreased in the order of DMPAO (30 cm The mobility of MDPAO and DMPAO was higher than that of PAA and MPAA, and all AAs were less mobile in the Andosol than in the Fluvisol.

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Section: Mechanism Of Aromatic Arsenicals (Aas) Adsorption Onto Soil mentioning

confidence: 87%

Adsorption and mobility of aromatic arsenicals in Japanese agricultural soils

Maejima¹,

Murano²,

Iwafune³

et al. 2011

Soil Science and Plant Nutrition

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“…However, direct measurement of HOC porewater concentrations is difficult due to analytical limitations and thus the bulk solid-phase concentration is often used for assessment of sediment quality despite poor observed correlations with bioavailability 82,83 . These observations may be the result of phenomena such as desorption resistance 84,85,86 .…”

Section: Passive Sampling Backgroundmentioning

confidence: 99%

“…To predict bioaccumulation using porewater concentrations, the measurements for each of the compounds in the cages were multiplied by the compounds' respective octanol-water partition coefficients, which -is often used as a surrogate for the lipid-water partition coefficient 82,100 . The predicted bioaccumulation values were then plotted against the observed lipid-phase concentrations.…”

Section: Anacostia River Washington DCmentioning

confidence: 99%

“…The bulk solid-phase concentration is often used for assessment of sediment quality despite relatively poor correlations with observed bioaccumulation or other measures of exposure and risk 82,83 . These poor correlations may be the result of contaminants in desorption-resistant phases that limit availability to organisms 61,84,85. Moreover, bulk solid concentrations are of limited usefulness in evaluating the performance of a sand cap due to the limited ability of sand to accumulate contaminants.…”

Section: Introductionmentioning

confidence: 99%

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Demonstration and Evaluation of Solid Phase Microextraction for the Assessment of Bioavailability and Contaminant Mobility

Reible¹,

Lotufo²

2012

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Standard Form 298 (Rev. 8/98) REPORT DOCUMENTATION PAGEPrescribed by ANSI Std. Z39.18 Form Approved OMB No. 0704-0188The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing the burden, to the Department of Defense, Executive Services and Communications Directorate (0704-0188). Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number. The goal of the project was to develop and standardize a procedure using field deployable solid phase microextraction (SPME) for the measurement of freely-dissolved porewater concentrations of hydrophobic organics and demonstrate the relationship of these measurements to contaminant flux, bioavailability and bioaccumulation. PLEASE DO NOT RETURN YOUR FORM 139Danny Reible 512-471-4642Reset ii EXECUTIVE SUMMARY OBJECTIVES OF THE DEMONSTRATIONThe goal of the project was to develop and standardize a procedure using field deployable solid phase microextraction (SPME) for the measurement of freely-dissolved porewater concentrations of hydrophobic organics and demonstrate the relationship of these measurements to contaminant flux, bioavailability and bioaccumulation.Specific objectives of the PDMS technology for hydrophobic organic compounds include:Determination of mobile and available contaminants in sediments Assessment of bioaccumulation potential in benthic organisms Assessment of vertical chemical profiles in surficial sediments and sediment capsThe work was conducted in sediments both in laboratory and field testing. Laboratory testing allows sediments to be collected and tested in the laboratory, avoiding problematic field deployments where placement and retrieval is too difficult or costly. This testing also allows coupling of availability measurements with laboratory bioassays under controlled conditions avoiding the difficulties and variability of field bioassays. The field testing allows determination of availability and cap performance under conditions that might not be reproducible in the laboratory. All porewater measurements herein were measured in-situ (i.e. in sediments whether field or lab) and require no porewater separation from the sediments prior to analysis. TECHNOLOGY DESCRIPTIONIn-situ solid-phase microextraction (SPME) is a passive sampling approach for measuring hydrophobic organic contaminants in porewater and involves the insertion of a polymer sorbent into the sediments, withdrawal after a period of time, preferably after achievement of equilibrium, and measuring the contaminants sorbed to the polymer. The contaminant conc...

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“…[3][4][5][6][7][8] Some of these models are entirely based on the search of common patterns of molecular similarity and have been used for the selection and design of new analgesics, 9 beta-blockers, 10 sedatives, 11 bronchodilators, 12 antihistaminics, 13 antivirals, 14 antibacterials, 15 cytostatics, 16 antimycobacterials, 17 and antifungals, 18,19 many of which can be considered as lead drugs. They have been also successful in the prediction of diverse properties, such as chromatographic, 20 physicochemical, 21,22 soil-sediment sorption coefficients, 23 or drug transfer into breast milk. 24 General reviews on topological indices and their applications can be found in references Selassie and others, 5 Randic!…”

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confidence: 99%

Search of Chemical Scaffolds for Novel Antituberculosis Agents

et al. 2005

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A method to identify chemical scaffolds potentially active against Mycobacterium tuberculosis is presented. The molecular features of a set of structurally heterogeneous antituberculosis drugs were coded by means of structural invariants. Three techniques were used to obtain equations able to model the antituberculosis activity: linear discriminant analysis, multilinear regression, and shrinkage estimation-ridge regression. The model obtained was statistically validated through leave-n-out test, and an external set and was applied to a database for the search of new active agents. The selected compounds were assayed in vitro, and among those identified as active stand reserpine, N,N,N′,N′-tetrakis-(2-pyridylmethyl)-ethylenediamine (TPEN), trifluoperazine, pentamidine, and 2-methyl-4,6-dinitro-phenol (DNOC). They show activity comparable to or superior to ethambutol, used in combination with other drugs for the prevention and treatment of Mycobacterium avium complex and drug-resistant tuberculosis. (Journal of Biomolecular Screening 2005:206-214)

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Quantitative structure‐activity relationships for predicting soil‐sediment sorption coefficients for organic chemicals

Cited by 113 publications

References 172 publications

Adsorption and mobility of aromatic arsenicals in Japanese agricultural soils

Adsorption and mobility of aromatic arsenicals in Japanese agricultural soils

Demonstration and Evaluation of Solid Phase Microextraction for the Assessment of Bioavailability and Contaminant Mobility

Search of Chemical Scaffolds for Novel Antituberculosis Agents

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