Prediction of Halocarbon Toxicity from Structure: A Hierarchical QSAR Approach.

Gute, B. D. ; Balasubramanian, K. ; Geiss, K. ; Basak, S. C.

Technical Information Center Oak Ridge Tennessee

关键词: Toxicity;    Drugs;    Quantitative analysis;    Forecasting;    Mixtures;   

RP-ID  :  DE200415007793

学科分类：工程和技术（综合）

美国|英语

来源: National Technical Reports Library

【 摘 要 】

Mathematical structural invariants and quantum theoretical descriptors have been used extensively in quantitative structure-activity relationships (QSARs) for the estimation of pharmaceutical activities, biological properties, physicochemical properties, and the toxicities of chemicals. Recently our research team has explored the relative importance of various levels of chemodescriptors, i.e., topostructural, topochemical, geometrical, and quantum theoretical descriptors, in property estimation. This study examines the contribution of chemodescriptors ranging from topostructural to quantum theoretic calculations up to the Gaussian STO-3G level in the prediction of the toxicity of a set of twenty halocarbons. We also report the results of experimental cell-level toxicity studies on these twenty halocarbons to validate our models.