Using theoretical descriptors in structure activity relationships: Validating toxicity predictions
- Army Edgewood Research, Development and Engineering Center, Aberdeen Proving Ground, CA (United States)
Quantitative Structure Activity Relationships (QSAR) and Linear Free Energy Relationships (LFER) are very useful for correlating toxicological data, and in characterizating trends in terms of structural and electronic effects. Several years ago, we developed a series of equations correlating a number of toxicity tests with theoretically determined descriptors. One of these tests was the Microtox test, using the degradation in light from Photobacteriurn phosphoreum. Recently, several new compounds have been tested in our laboratory using the Microtox test, and compared against the predicted values. The agreement between experimental and theoretical results will be discussed, as will reasons for {open_quotes}good{close_quotes} or {open_quotes}poor{close_quotes} predictions.
- OSTI ID:
- 126062
- Report Number(s):
- CONF-950402-; TRN: 95:006086-0030
- Resource Relation:
- Conference: 209. American Chemical Society (ACS) national meeting, Anaheim, CA (United States), 2-6 Apr 1995; Other Information: PBD: 1995; Related Information: Is Part Of 209th ACS national meeting; PB: 2088 p.
- Country of Publication:
- United States
- Language:
- English
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