Grantee Research Project Results

Development and Verification of A Molecular Modeling Approach for Predicting the Sequestration and Bioavailability/Biotoxicity Reduction of Organic Contaminants by Soils and Sediments

EPA Grant Number: R825540C001
Subproject: this is subproject number 001 , established and managed by the Center Director under grant R825540
(EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).
Center: Center for Research on Early Childhood Exposure and Development in Puerto Rico
Center Director: Alshawabkeh, Akram
Title: Development and Verification of A Molecular Modeling Approach for Predicting the Sequestration and Bioavailability/Biotoxicity Reduction of Organic Contaminants by Soils and Sediments
Investigators: Weber, Walter J.
Current Investigators: Weber, Walter J. , Huang, Weilin
Institution: University of Michigan
Current Institution: University of Michigan , Drexel University
EPA Project Officer: Hahn, Intaek
Project Period:    
RFA: Hazardous Substance Research Centers - HSRC (1989) RFA Text |  Recipients Lists
Research Category: Hazardous Substance Research Centers , Land and Waste Management

Objective:

The general objective and ultimate goal of the proposed research is to develop a set of quantitative structure-activity relationships (QSARs) based on a combination of experimental measurements and molecular modeling/simulation for predicting sorption distribution coefficients, isotherm nonlinearity, and sorption-desorption hysteresis for any cmbination of organic contaminants and soils/sediments and set of site-specific conditions. The QSARs so developed will have the property of being readily calibrated to specific situations by a minimal set of laboratory and/or field measurements.

Approach:

Molecular modeling and laboratory determinations will be utilized as two convergent approaches for testing the hypotheses and achieving the specific goals listed above. In general, the research activities will be divided into six primary phases.

Phase	Major Activity	Geosorbents	Collaboration	Status
Phase I	Subcritical water extraction of SOMs	Chelsea soil, Canadian peat		Completed
Phase II	Characterization of SOMs	5 sorbents, 10 extracted samples	With Dr. Diallo at Howard U.	Completed
Phase III	Construction of SOM macromolecules	Chelsea humic acid, Lachine shale	With Dr. Diallo at Howard U.	In progress
Phase IV	Laboratory measurement of HOC sorption and desorption	5 HOCs, 15 geosorbents		Partially completed
Phase V	Molecular simulation of HOC-SOM interactions	2 geosorbents, 5 HOCs	With Dr. Diallo at Howard U.	In progress
Phase VI	Establishment of QSAR-type correlations	For all systems	With Dr. Diallo at Howard U.	In progress

Supplemental Keywords:

RFA, Scientific Discipline, TREATMENT/CONTROL, INTERNATIONAL COOPERATION, Water, Waste, Hazardous, Chemical Engineering, Environmental Chemistry, Contaminated Sediments, Hazardous Waste, Treatment Technologies, Bioremediation, Ecology and Ecosystems, Environmental Engineering, alternative endpoints, bioavailability, hazardous organic compounds, contaminant transport, bioremediation of soils, kinetic studies, contaminated sediment, in-situ bioremediation, fate and transport , contaminated groundwater, groundwater remediation, contaminated soil, bioaccumulation, environmentally acceptable endpoints, groundwater, biodegradation, in situ remediation, bioacummulation, contaminants in soil, contaminated soils

Progress and Final Reports:

2000

Final

Main Center Abstract and Reports:

R825540    Center for Research on Early Childhood Exposure and Development in Puerto Rico

Subprojects under this Center: (EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).
R825540C001 Development and Verification of A Molecular Modeling Approach for Predicting the Sequestration and Bioavailability/Biotoxicity Reduction of Organic Contaminants by Soils and Sediments
R825540C002 Molecular Modeling of Hydrophobic Organic Contaminants Uptake and Sequestration by Soil Organic Matter
R825540C003 The Use of Microfiltration and Ultrafiltration Membranes for the Separation, Recovery, and Reuse of Surfactant/Contaminant Solutions
R825540C004 A Contained Simulation of Field Application of Genetically Engineered Microorganisms (Gems) for the Bioremediation of PCB Contaminated Soils