Grantee Research Project Results
Final Report: Computer Method to Estimate Safe Level Water Quality Concentrations for Organic Chemicals
EPA Grant Number: R825549C012Subproject: this is subproject number 012 , established and managed by the Center Director under grant R825549
(EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).
Center: HSRC (1989) - Great Plains/Rocky Mountain HSRC
Center Director: Erickson, Larry E.
Title: Computer Method to Estimate Safe Level Water Quality Concentrations for Organic Chemicals
Investigators: Hunter, Robert S.
Institution: Montana State University - Bozeman
EPA Project Officer: Hahn, Intaek
Project Period: September 1, 1988 through September 1, 1990
Project Amount: Refer to main center abstract for funding details.
RFA: Hazardous Substance Research Centers - HSRC (1989) RFA Text | Recipients Lists
Research Category: Hazardous Waste/Remediation , Land and Waste Management
Objective:
The primary goal of this project is to use toxicity test information for EPA's AQUIRE database, QSAR System toxicity estimates, and user entered information to estimates, and user entered information to estimate advisory concentrations and water quality criteria for organic chemicals. The objectives to fulfill the project goal were as follows:
1. Identify basic needs and requirements from which to build a prototype system to estimate Ambient Aquatic Life Advisory Concentration, Criterion Maximum concentration (CMC), and Criterion Continuous Concentration (CCC) using toxicity test information from the user, the AQUIRE and the QSAR system.
2. Develop interfaces to existing AQUIRE and QSAR Systems. The prototype microcomputer system will incorporate the following capabilities from the AQUIRE and QSAR System:
- User entered chemical identification
- Obtaining property values for the entered chemical, (either measured values
or calculated values from SAR models)
- Retrieve toxicity tests for the identified chemical from the AQUIRE
database
- Utilize the QSAR System's capabilities to use models to estimate the LC50's for seven common test organisms.
3. Develop a prototype microcomputer system to estimate the following values
- Ambient Aquatic Life Advisory Concentrations
- Criterion Maximum Concentrations (CMC) Criterion Continuous Concentration (CCC).
4. Assess and evaluate the first prototype.
Summary/Accomplishments (Outputs/Outcomes):
EPA has established ambient national water quality criteria for only about 73 toxic organic chemicals. Meanwhile, thousands of other chemicals, mostly organic chemicals, have no established criteria or safe level of estimates.
The methods to calculate water quality criteria were taken from the procedures set out in Guidelines for Deriving Ambient Aquatic Concentrations. The Guideline Document includes information on acceptable toxicity test endpoints, acceptable species, and the methods and procedures required to calculate estimated concentrations. The basic data elements and procedures were outlined and formulated as system design document.
The AQUIRE and QSAR System features integrated into the prototype system include: chemical entry, obtaining chemical physicochemical properties, obtaining AQUIRE data base toxicity test results, and obtaining toxicity estimates for the chemical. Some modifications of these options were necessary to make them suitable for incorporation into the prototype.
The prototype system combined the capabilities of the QSAR and AQUIRE System with the guidelines and methods outlined in the Guideline document. The result is a system for calculating Advisory and Criteria concentrations.
Additionally the following additional capabilities, not found in the QSAR or the AQUIRE System were features programmed into the system: giving the user the capability to enter additional toxicity test data and giving the user control over the quality of the toxicity tests used for estimating water quality values.
The prototype system served as a basis from we evaluated the feasibility of estimating water quality concentrations using a computer system and database of toxicity test results. The prototype can be iteratively expanded to accommodate future refinements as those needs are defined.
Many of the project objectives were achieved in the first funding period of the project. During the second year, the science advisory board felt that other EPA entities were better suited to funding this research and development, thus they recommended a reduction in the second year funding of this project. We felt that the science advisory board conclusions were reasonable. And due to the lack of funds in the second year, the remaining objectives were not pursued with the possible exception of searching for another funding source to complete this project.
Findings for Objective 1: This objective was completed in the first year. We developed the data dictionary and program specifications for the prototype. This information was complied from the most current version of Guideline Documents.
Findings for Objective 2: The second objective was accomplished within the first year. We have converted existing microcomputer QSAR and AQUIRE software for use in the prototype system. These programs are invoked by the main program to enter and generate chemical information.
Findings for Objective 3: The third objective was 75% completed during the project. The prototype was programmed in the PAL (Programmer's Applications Language) for the PARADOX Database Management System.
Findings for Objective 4: The prototype was shown to the personnel responsible for establishing water quality criteria and guidelines at the USEPA ERL-Duluth. Our conclusions at the end of the exercise are as follows: 1) the system is a very useful tool to compile existing toxicity information and perform standard calculations, 2) access to QSAR and AQUIRE systems can greatly facilitate the development of Water Quality Criteria and Advisory Concentrations, and 3) the system need further development in regard to managing chronic toxicity information better, performing standard calculations on chronic toxicity data.
As the ERL-Duluth team evaluated the system two issues became apparent:
1) The data in the AQUIRE database is not comprehensive enough for the automatic calculation of water criteria. For instance, many of the important sublethal or behavioral aspects of acute and chronic exposure are not captured in the AQUIRE database. Furthermore, the AQUIRE database contains little reliable chronic toxicity information. Many times the reviewers use AQUIRE database only as a bibliographic resource. They would obtain the relevant papers, review them, compile the missing information manually, and generate the criteria values. In this regard, the prototype does assist the personnel in managing the database aspects of this process.
2) The process of generating criteria values is still somewhat subjective. The issue revolves around selecting which toxicity information is used in generating criteria values. EPA endeavors to select the best scientifically defendable information in which to based these estimates. But as testing protocols differ from researcher to researcher and from site to site there is no standardized procedure for the selection of the best toxicity information. Thus attempts to automate the selection of the best toxicity information will only be as good as the ability to standardize the procedure.
The investigator has communicated the results to professionals at EPA and others with an interest in the project.
Journal Articles:
No journal articles submitted with this report: View all 2 publications for this subprojectSupplemental Keywords:
Toxicity, organic compounds, public safety., RFA, Scientific Discipline, Waste, Ecosystem Protection/Environmental Exposure & Risk, Environmental Chemistry, Geochemistry, Fate & Transport, Analytical Chemistry, Hazardous Waste, Ecology and Ecosystems, Hazardous, fate and transport, contaminant dynamics, computer models, hazardous organic substances, chemical kinetics, chemical releases, hazardous chemicals, organic chemicals, groundwater contamination, water quality, groundwater, contaminant transport modelsRelevant Websites:
http://www.engg.ksu.edu/HSRC Exit
Progress and Final Reports:
Original AbstractMain Center Abstract and Reports:
R825549 HSRC (1989) - Great Plains/Rocky Mountain HSRC Subprojects under this Center: (EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).
R825549C006 Fate of Trichloroethylene (TCE) in Plant/Soil Systems
R825549C007 Experimental Study of Stabilization/Solidification of Hazardous Wastes
R825549C008 Modeling Dissolved Oxygen, Nitrate and Pesticide Contamination in the Subsurface Environment
R825549C009 Vadose Zone Decontamination by Air Venting
R825549C010 Thermochemical Treatment of Hazardous Wastes
R825549C011 Development, Characterization and Evaluation of Adsorbent Regeneration Processes for Treament of Hazardous Waste
R825549C012 Computer Method to Estimate Safe Level Water Quality Concentrations for Organic Chemicals
R825549C013 Removal of Nitrogenous Pesticides from Rural Well-Water Supplies by Enzymatic Ozonation Process
R825549C014 The Characterization and Treatment of Hazardous Materials from Metal/Mineral Processing Wastes
R825549C015 Adsorption of Hazardous Substances onto Soil Constituents
R825549C016 Reclamation of Metal and Mining Contaminated Superfund Sites using Sewage Sludge/Fly Ash Amendment
R825549C017 Metal Recovery and Reuse Using an Integrated Vermiculite Ion Exchange - Acid Recovery System
R825549C018 Removal of Heavy Metals from Hazardous Wastes by Protein Complexation for their Ultimate Recovery and Reuse
R825549C019 Development of In-situ Biodegradation Technology
R825549C020 Migration and Biodegradation of Pentachlorophenol in Soil Environment
R825549C021 Deep-Rooted Poplar Trees as an Innovative Treatment Technology for Pesticide and Toxic Organics Removal from Soil and Groundwater
R825549C022 In-situ Soil and Aquifer Decontaminaiton using Hydrogen Peroxide and Fenton's Reagent
R825549C023 Simulation of Three-Dimensional Transport of Hazardous Chemicals in Heterogeneous Soil Cores Using X-ray Computed Tomography
R825549C024 The Response of Natural Groundwater Bacteria to Groundwater Contamination by Gasoline in a Karst Region
R825549C025 An Electrochemical Method for Acid Mine Drainage Remediation and Metals Recovery
R825549C026 Sulfide Size and Morphology Identificaiton for Remediation of Acid Producing Mine Wastes
R825549C027 Heavy Metals Removal from Dilute Aqueous Solutions using Biopolymers
R825549C028 Neutron Activation Analysis for Heavy Metal Contaminants in the Environment
R825549C029 Reducing Heavy Metal Availability to Perennial Grasses and Row-Crops Grown on Contaminated Soils and Mine Spoils
R825549C030 Alachlor and Atrazine Losses from Runoff and Erosion in the Blue River Basin
R825549C031 Biodetoxification of Mixed Solid and Hazardous Wastes by Staged Anaerobic Fermentation Conducted at Separate Redox and pH Environments
R825549C032 Time Dependent Movement of Dioxin and Related Compounds in Soil
R825549C033 Impact of Soil Microflora on Revegetation Efforts in Southeast Kansas
R825549C034 Modeling the use of Plants in Remediation of Soil and Groundwater Contaminated by Hazardous Organic Substances
R825549C035 Development of Electrochemical Processes for Improved Treatment of Lead Wastes
R825549C036 Innovative Treatment and Bank Stabilization of Metals-Contaminated Soils and Tailings along Whitewood Creek, South Dakota
R825549C037 Formation and Transformation of Pesticide Degradation Products Under Various Electron Acceptor Conditions
R825549C038 The Effect of Redox Conditions on Transformations of Carbon Tetrachloride
R825549C039 Remediation of Soil Contaminated with an Organic Phase
R825549C040 Intelligent Process Design and Control for the Minimization of Waste Production and Treatment of Hazardous Waste
R825549C041 Heavy Metals Removal from Contaminated Water Solutions
R825549C042 Metals Soil Pollution and Vegetative Remediation
R825549C043 Fate and Transport of Munitions Residues in Contaminated Soil
R825549C044 The Role of Metallic Iron in the Biotransformation of Chlorinated Xenobiotics
R825549C045 Use of Vegetation to Enhance Bioremediation of Surface Soils Contaminated with Pesticide Wastes
R825549C046 Fate and Transport of Heavy Metals and Radionuclides in Soil: The Impacts of Vegetation
R825549C047 Vegetative Interceptor Zones for Containment of Heavy Metal Pollutants
R825549C048 Acid-Producing Metalliferous Waste Reclamation by Material Reprocessing and Vegetative Stabilization
R825549C049 Laboratory and Field Evaluation of Upward Mobilization and Photodegradation of Polychlorinated Dibenzo-P-Dioxins and Furans in Soil
R825549C050 Evaluation of Biosparging Performance and Process Fundamentals for Site Remediation
R825549C051 Field Scale Bioremediation: Relationship of Parent Compound Disappearance to Humification, Mineralization, Leaching, Volatilization of Transformaiton Intermediates
R825549C052 Chelating Extraction of Heavy Metals from Contaminated Soils
R825549C053 Application of Anaerobic and Multiple-Electron-Acceptor Bioremediation to Chlorinated Aliphatic Subsurface Contamination
R825549C054 Application of PGNAA Remote Sensing Methods to Real-Time, Non-Intrusive Determination of Contaminant Profiles in Soils
R825549C055 Design and Development of an Innovative Industrial Scale Process to Economically Treat Waste Zinc Residues
R825549C056 Remediation of Soils Contaminated with Wood-Treatment Chemicals (PCP and Creosote)
R825549C057 Effects of Surfactants on the Bioavailability and Biodegradation of Contaminants in Soils
R825549C058 Contaminant Binding to the Humin Fraction of Soil Organic Matter
R825549C059 Identifying Ground-Water Threats from Improperly Abandoned Boreholes
R825549C060 Uptake of BTEX Compounds by Hybrid Poplar Trees in Hazardous Waste Remediation
R825549C061 Biofilm Barriers for Waste Containment
R825549C062 Plant Assisted Remediation of Soil and Groundwater Contaminated by Hazardous Organic Substances: Experimental and Modeling Studies
R825549C063 Extension of Laboratory Validated Treatment and Remediation Technologies to Field Problems in Aquifer Soil and Water Contamination by Organic Waste Chemicals
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.
Project Research Results
Main Center: R825549
904 publications for this center
182 journal articles for this center