CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS

The assessment of the carcinogenic potential of polycyclic aromatic hydrocarbons (PAH) is obtained by a principal component analysis (PCA) and quantitative structure-activity relationship (QSAR) using hydrophobic (LogP), stereo and electronic parameters (electron affinity, dipole moment and HOMO-LUMO gap) calculated from the AM1 method. The PAH-DNA interaction model is based on the unsynchronized resonating valence bond theory (RVB) developed by L. Pauling. The QSAR study reproduces the experimental values of LD50 in rats with 95% confidence. The PCA analysis classify all the selected compound...