Science Inventory

Estimation of toxicity using a Java based software tool

Citation:

MARTIN, T. M., P. F. HARTEN, R. VENKATAPATHY, AND D. M. YOUNG. Estimation of toxicity using a Java based software tool. Presented at 13th International Workshop on QSARs in the Environmental Sciences, Syracuse, NY, June 08 - 12, 2008.

Impact/Purpose:

To inform the public

Description:

A software tool has been developed that will allow a user to estimate the toxicity for a variety of endpoints (such as acute aquatic toxicity). The software tool is coded in Java and can be accessed using a web browser (or alternatively downloaded and ran as a stand alone application). The user will simply input a chemical to be evaluated by drawing it in a 2-D chemical sketcher window, entering a SMILES string, or entering a CAS number. Once a user has entered a chemical, they can then estimate the toxicity values using several different QSAR approaches including hierarchical clustering, group contribution, and traditional multilinear regression approaches. The prediction results are displayed as a series of web pages which make the details of the calculations transparent.

URLs/Downloads:

Conference Information   Exit

Record Details:

Record Type: DOCUMENT (PRESENTATION/POSTER)
Product Published Date: 06/12/2008
Record Last Revised: 07/22/2009
OMB Category: Other
Record ID: 211105

Organization:

U.S. ENVIRONMENTAL PROTECTION AGENCY

OFFICE OF RESEARCH AND DEVELOPMENT

NATIONAL RISK MANAGEMENT RESEARCH LABORATORY

SUSTAINABLE TECHNOLOGY DIVISION

CLEAN PROCESSES BRANCH