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Ecological Structure Activity Relationships

software

v. 0.99g, January, 2000

 

What is ECOSAR?

ECOSAR (Ecological Structure Activity Relationships) is a personal computer software program that is used to estimate the toxicity of chemicals used in industry and discharged into water. The program predicts the toxicity of industrial chemicals to aquatic organisms such as fish, invertebrates, and algae by using Structure Activity Relationships (SARs). The program estimates a chemical's acute (short-term) toxicity and, when available, chronic (long-term or delayed) toxicity.

What is a Structure Activity Relationship (SAR)?

Structure Activity Relationships, or SAR, is a technique routinely used by EPA to estimate aquatic toxicity of chemicals being reviewed by the EPA in response to Pre-Manufacture Notices mandated by section 5 of the Toxic Substances Control Act (TSCA). ECOSAR makes EPA's SAR methods for aquatic toxicity conveniently available through an easy-to-use computer program.

How Does ECOSAR Work?

ECOSAR uses SARs to predict the aquatic toxicity of chemicals based on their structural similarity to chemicals for which aquatic toxicity data is available. SARs express the correlations between a compound's physicochemical properties and its aquatic toxicity. SARs measured for one compound can be used to predict the toxicity of similar compounds belonging to the same chemical class. ECOSAR also allows access to over 100 SARs developed for 42 chemical classes. The SARs contained within the program are based on test data. Many of the SAR predictions have been validated.

What Information Do I Need to Use ECOSAR?

With this information, ECOSAR can perform a SAR analysis and automatically estimate standard toxicity values for the chemical.

How Are ECOSAR Data Used?

The U.S. Environmental Protection Agency (EPA) uses SARs to predict the aquatic toxicity of new industrial chemicals in the absence of test data. The use of SARs is an accepted practice for estimating ecotoxicity for many chemicals. Environmental assessors and others use ECOSAR data to develop quantitative toxicity profiles for fish, invertebrates, and aquatic green algae.

How can community groups use ECOSAR?

Community groups can use ECOSAR in ways similar to those listed above: to estimate aquatic toxicity, although technical assistance from specialists is advisable. In addition, ECOSAR can be used as a reference resource.

What Type of Computer System Do I Need?

What Type of Training Do I Need to Run the Program and Interpret Data?

The program requires a basic understanding of organic chemistry, ecotoxicology, SARs, and SMILES notation. Users must also know how to estimate OW for situations where measured or estimated data are not available. Most SARs in ECOSAR were developed using KOW values predicted using ClogP which is a computer program available from BioByte Corp., 201 W. Fourth St., Suite #204, Claremont, CA 91711-4707, tel: 909-624-5992, fax: 909-624-1398. Syracuse Research Corporation offers two programs, EPIWIN© and KOWWIN©, for estimating KOW. Contact Philip H. Howard (contact information below) for pricing and ordering information.

How can I obtain ECOSAR?

Download ECOSAR by selecting the following link. ECOSAR insteco.exe is a self-extracting file. Once it is copied to a diskette or hard drive, execute (double-click) the file to install the program. (size: 6.3 MB)

Download the ECOSAR User Manual (PDF) (26 pp, 187K, about PDF).

Download the last ECOSAR Technical Reference Manual (PDF) (413 pp, 471K, about PDF).

ECOSAR is also available on disk from EPA, free of charge. Contact Gordon G. Cash (see below). ECOSAR can also be purchased from Syracuse Research Corporation. For pricing and ordering information, contact Philip H. Howard (details below).

OPPT's report: U.S. EPA/EC Joint Project on the Evaluation of (Quantitative) Structure Activity Relationships: Final report (PDF) (364 pp, 16.6MB, about PDF). This file is very large so it may take a while to download. Also, it has elements that may cause problems to those using Adobe Reader 5.0.

OECD's Monograph: Joint Project on the Evaluation of (Quantitative) Structure Activity Relationships (PDF) (81 pp, 160K, about PDF).

Minimum Pre-Market Data/Structure Activity Relationshipes Study (list of several WordPerfect documents).

How can I obtain additional information about ECOSAR and Structure Activity Relationships?

For additional information about ECOSAR and Structure Activity Relationships:

Documentation: The ECOSAR User Manual, ECOSAR: A Computer Program for Estimating the Ecotoxicity of Industrial Chemicals (EPA-748-R-93-002), and Estimating Toxicity of Industrial Chemicals to Aquatic Organisms Using Structure Activity Relationships (EPA-748-R-93-001) are available by calling the National Center for Environmental Publications and Information at 1-800-490-9198.

Technical Contacts:

Kelly E. Mayo-Bean, U.S. EPA
Risk Assessment Division (7403M)
1200 Pennsylvania Ave., N.W.
Washington, DC 20460-0001
Phone: 202-564-7662
Fax:202-564-9063
email: mayo.kelly@epa.gov

Gordon G. Cash
Risk Assessment Division (7403)
U.S. Environmental Protection Agency
1200 Pennsylvania Avenue, NW
Washington, DC 20460-0001
Phone: 202-564-8923
Fax: 202-564-9063
E-mail: cash.gordon@epa.gov

Model Contact:
Bill Meylan
Syracuse Research Corporation
Environmental Science Center
6225 Running Ridge Road
North Syracuse, NY 13212
phone: 315 452-8421
fax: 315 452-8440
e-mail: meylan@syrres.com          
SRC website:http://www.syrres.com/esc

 

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