Prediction of halocarbon toxicity from structure: A hierarchical QSAR approach

Brian D. Gute, K. Balasubramanian, K. T. Geiss, S. C. Basak

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22 Scopus citations


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 (TS), topochemical (TC), geometrical (3D), 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 predicting the results of six indicators of oxidative stress for a set of 20 halocarbons. Using quantum theoretical calculations in this study is of particular interest as molecular energetics is related to the likelihood of electron attachment and free radical formation, the mechanism of toxicity for these chemicals and should aid in modeling their potential for oxidative stress.

Original languageEnglish (US)
Pages (from-to)121-129
Number of pages9
JournalEnvironmental Toxicology and Pharmacology
Issue number1-2
StatePublished - Mar 2004

Bibliographical note

Funding Information:
This is contribution number 352 from the Center for Water and the Environment of the Natural Resources Research Institute. Research reported in this paper was supported in part by grant F49620-02-l-0138 from the United States Air Force Office of Scientific Research. The work at UC Davis was supported in part by National Science Foundation grant CHE-0236434 while the work at LLNL was performed under the auspices of US Department of Energy by the University of California under Contract No. W-7405-Eng-48. The authors would also like to extend their thanks to the scientists at Wright Patterson Air Force Base who generated the experimental data presented in this study.


  • Halogenated aliphatic hydrocarbons
  • Oxidative stress
  • QSAR


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