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

Progress and Final Reports:

  • 2000
  • Final

  • 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