Use of quantitative shape-activity relationships to model the photoinduced toxicity of polycyclic aromatic hydrocarbons: Electron density shape features accurately predict toxicity
- Univ. of Saskatchewan, Saskatoon, Saskatchewan (Canada)
- Univ. of Waterloo, Ontario (Canada). Dept. of Biology
The quantitative shape-activity relationship (QShAR) methodology, based on accurate three-dimensional electron densities and detailed shape analysis methods, has been applied to a Lemna gibba photoinduced toxicity data set of 16 polycyclic aromatic hydrocarbon (PAH) molecules. In the first phase of the studies, a shape fragment QShAR database of PAHs was developed. The results provide a very good match to toxicity based on a combination of the local shape features of single rings in comparison to the central ring of anthracene and a more global shape feature involving larger molecular fragments. The local shape feature appears as a descriptor of the susceptibility of PAHs to photomodification and the global shape feature is probably related to photosensitization activity.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 675425
- Journal Information:
- Environmental Toxicology and Chemistry, Vol. 17, Issue 7; Other Information: PBD: Jul 1998
- Country of Publication:
- United States
- Language:
- English
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