Evaluation of QSAR for Use in Predictive Toxicology Modeling
Abstract
The Air Force has expressed a need for an alternative method for evaluating the toxicity of Chemicals. Computational chemistry and Quantitative Structure-Activity Relationships (QSAR) offer a possible approach to the computer assisted assessment of toxicity. The objective of this study request was to evaluate software products that have the capability of estimating toxicological end points. The need for this type of capability at the Toxic Hazards Research Unit (THRU) is necessitated by the vast number of chemical substances that have no toxicological data. The toxicity of some of these compounds can be addressed through OSAR where a data base of structurally related compounds is available for comparison. The data base approach operates by correlating structural descriptors of an unknown with the descriptors of toxicologically characterized compounds contained in the data base. Another approach used by some software products is a ruled-based system which has the ability to apply expert criteria to a compound. The rule-based, or expert system, applies a hierarchy of criteria to evaluate a toxicological end point
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1993
- Accession Number
- ADA274144
Entities
People
- P. P. Lu
- W. T. Brashear