||QSARs for Photoinduced Toxicity: 1. Acute Lethality of Polycyclic Aromatic Hydrocarbons to 'Daphnia magna'.
Mekenyan, O. G. ;
Ankley, G. T. ;
Veith, G. D. ;
Call, D. J. ;
||Environmental Research Lab.-Duluth, MN. ;Wisconsin Univ.-Superior. Lake Superior Research Inst. ;Higher Inst. of Chemical Technology, Burgas (Bulgaria).
Photochemical reactions ;
Polycyclic aromatic hydrocarbons ;
Molecular structure ;
Physicochemical properties ;
Statistical analysis ;
Aquatic animals ;
Aquatic ecosystems ;
Ground state ;
Electromagnetic absorption ;
HOMO-LUMO(Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital) ;
Daphnia magna ;
QSAR(Quantitative Structure Activity Relationships)
||Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy.
Research with a variety of aquatic species has shown that while polycyclic aromatic hydrocarbons (PAHs) are generally not acutely toxic in conventional laboratory tests, many are extremely toxic in the presence of sunlight. In an effort to develop a model for predicting which PAHs may exhibit photo-induced toxicity, Newsted and Giesy (1987) reported a parabolic relationship between the toxicity and the energy of the triplet state of a variety of PAHs. The authors have reexamined these data and propose a more mechanistic explanation for the prediction of photo-induced PAH toxicity. They sought a molecular descriptor which could be computed from structure rather than measured empirically.