Grantee Research Project Results
1999 Progress Report: 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: 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. , Huang, Weilin
Institution: University of Michigan , Drexel University
EPA Project Officer: Hahn, Intaek
Project Period:
Project Period Covered by this Report: January 1, 1998 through September 30, 1999
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.
Progress Summary:
Rationale: Accurate prediction of fate and transport and successful clean up of contaminated sites under various specific conditions require accurate assessment and quantification of the binding and sequestration properties of the soil/sediment and organic contaminants involved. Sorption, desorption, and sequestration are processes that are traditionally quantified experimentally. While providing direct and reliable information, the associated measurements often involve: i) complicated procedures; ii) sophisticated laboratory facilities and technical training; iii) multiple levels of quantification; iv) extended periods of time; and, v) large costs. These requirements may be prohibitive for routine assessments of large numbers of organic pollutants and widely varied soils and sediments.
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 |
Current Status: The current status of the research proposed in this project is summarized in the above table. Specifically, we have completed Phase I and II and part of Phase IV. Completion of Phase IV requires additional twelve months due to a large experimental matrix selected for the study. The research described in Phase III, V, and VI is being conducted in collaboration with Dr. Diallo of Howard University, who is currently funded through another GLMAC-HSRC TRAC I project.
Client/Users -Technology Transfer and Outreach Plan: The PIs and the graduate student research assistants have presented the results obtained from this study at five different national and regional meetings. Several manuscripts have been or are being prepared from the results. Among them, one is published in ES&T, another has been accepted for publication in Journal of Environmental Quality (1999). One research article has been selected as one of the 1999 ACS Student Research Paper Award. The results summarized in this report will be utilized in two different manuscripts being drafted for publication. It is also planned that the studies of Phase II, III, V, and VI in collaboration with Dr. Diallo of Howard University will be published in a series of peer-reviewed research articles. The first paper presenting the results of characterization of SOMs using the state-of-art facilities in Pacific Northwest Laboratory is being drafted.
Supplemental Keywords:
RFA, Scientific Discipline, INTERNATIONAL COOPERATION, Water, Waste, TREATMENT/CONTROL, Chemical Engineering, Contaminated Sediments, Treatment Technologies, Environmental Chemistry, Hazardous Waste, Bioremediation, Ecology and Ecosystems, Hazardous, Environmental Engineering, molecular modeling, contaminant transport, in situ remediation, fate and transport , bioavailability, biodegradation, contaminated sediment, kinetic studies, contaminated soil, bioremediation of soils, contaminants in soil, groundwater remediation, in-situ bioremediation, contaminated groundwater, environmentally acceptable endpoints, hazardous organic compounds, bioacummulation, bioaccumulation, alternative endpoints, contaminated soilsProgress and Final Reports:
Original AbstractMain 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
The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Conclusions drawn by the principal investigators have not been reviewed by the Agency.