COMP 8 |
| Andrew J. Holder1, Lin Ye1, Elisabet Kostoryze2, Cecil Chappelow3, and J. D. Eick4. (1) Department of Chemistry, University of Missouri - Kansas City, 5110 Rockhill Rd., Kansas City, MO 64110, (2) Department of Pharmacology/School of Pharmacy, University of Missouri - Kansas City, 2411 Holmes, Kansas city, MO 64108, (3) Midwest Research Institute, 425 Volker Blvd, Kansas City, MO 64110, (4) Department of Oral Biology/School of Dentistry, University of Missouri - Kansas City, Kansas City, MO 64110 |
| Monomers used as dental restorative have the potential to leach out of the resulting polymer matrices due to incomplete polymerization, and may thus enter the human blood stream. Such materials must be evaluated very carefully for various toxicity effects. This study will focus on the prediction of mutagenicity (as defined by mutation of the standard Ames TA100 strain of bacteria) of several potential dental materials through quantum mechanically-based quantitative structure activity relationships (QM-QSARs). The SAM1 semiempirical method is used in this study allowing extension and refinement of our previous work to include new silicon-containing dental monomers. Also, a new mathematical interpretation of the TA100 data was used to generate QSARs based on different property values than those employed previously. Comparison of the new and previously developed QSAR models will be reported. |
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Computers in Chemistry General
8:20 AM-12:20 PM, Sunday, August 22, 2004 Pennsylvania Convention Center -- 104A&B, Oral
Division of Computers in Chemistry |