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The purpose of this work is to develop a quantum mechanically based quantitative structure–activity relationship (QMQSAR or QSAR hereafter) adequate to predict and explain Ames TA100-derived mutagenicities for a number of organic molecules.A set of 35 structurally similar molecules with epoxide (oxirane) functionalities and systematic, reliable experimental data were selected to construct a QSAR model...
The goal of this study is to develop a model used to predict octanol/water partition coefficients (log P o/w ) values for a variety of potential dental materials. In this way, a primary consideration for potential toxicity and a rough estimate of solubility in various environments can be obtained.The AM1 semiempirical quantum mechanical method (in AMPAC) was used to compute chemical data for...
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