National Technical Reports Library

The National Technical Information Service acquires, indexes, abstracts, and archives the largest collection of U.S. government-sponsored technical reports in existence. The NTRL offers online, free and open access to these authenticated government technical reports. Technical reports and documents in its repository may be available online for free either from the issuing federal agency, the U.S. Government Publishing Office’s Federal Digital System website, or through search engines.

Details

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

DE200415007793

Publication Date	2003
Personal Author	Gute, B. D.; Balasubramanian, K.; Geiss, K.; Basak, S. C.
Page Count	34
Abstract	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.
Keywords	Toxicity Drugs Quantitative analysis Forecasting Mixtures Chemical compounds Pharmocokinetics Biological properties Physicochemical properties Mathematical models Quantitative structure-activity relationships(QSARs) QSARs(Quantitative structure-activity relationships)
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	Lawrence Livermore National Lab., CA.; Department of Energy, Washington, DC.
Supplemental Notes	Sponsored by Department of Energy, Washington, DC.
Document Type	Technical Report
NTIS Issue Number	200505

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

Prediction of Halocarbon Toxicity from Structure: A Hierarchical QSAR Approach.
DE200415007793

Publication Date	2003
Personal Author	Gute, B. D.; Balasubramanian, K.; Geiss, K.; Basak, S. C.
Page Count	34
Abstract	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.
Keywords	Toxicity Drugs Quantitative analysis Forecasting Mixtures Chemical compounds Pharmocokinetics Biological properties Physicochemical properties Mathematical models Quantitative structure-activity relationships(QSARs) QSARs(Quantitative structure-activity relationships)
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	Lawrence Livermore National Lab., CA.; Department of Energy, Washington, DC.
Supplemental Notes	Sponsored by Department of Energy, Washington, DC.
Document Type	Technical Report
NTIS Issue Number	200505