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: R825540C001Subproject: 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: HSRC (1989) - Great Lakes/Mid Atlantic HSRC
Center Director: Hunter, Ray
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: Manty, Dale
Project Period:
RFA: Hazardous Substance Research Centers - HSRC (1989)
Research Category: Hazardous Substance Research Centers
Description:
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 |
Water, INTERNATIONAL COOPERATION, TREATMENT/CONTROL, Scientific Discipline, Waste, RFA, Chemical Engineering, Hazardous Waste, Environmental Engineering, Environmental Chemistry, Contaminated Sediments, Hazardous, Ecology and Ecosystems, Treatment Technologies, Bioremediation, bioavailability, biodegradation, environmentally acceptable endpoints, bioacummulation, fate and transport , bioaccumulation, groundwater, kinetic studies, contaminated sediment, hazardous organic compounds, molecular modeling, alternative endpoints, contaminant transport, in-situ bioremediation, contaminants in soil, contaminated soils, contaminated soil, bioremediation of soils, contaminated groundwater, groundwater remediation
Progress and Final Reports:
1999 Progress Report
Main Center Abstract and Reports:
R825540 HSRC (1989) - Great Lakes/Mid Atlantic HSRC
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