Prediction of the Deral Penetration of Polycyclic Aromatic Hydrocarbons (PAHs): A hierarchical Qsar Approach

Abstract

Attempts were made to develop hierarchical quantitative structure-activity relationship (QSAR) models for the dermal penetration of polycyclic aromatic hydrocarbons (PAHs) using four classes of theoretical structural parameters; viz., topostructural, topochemical, geometric, and quantum chemical descriptors; and physicochemical properties such as molecular weight (MW) and lipophilicity (log P - octanol/water). The results show that topostructural, topechemical, and geometric descriptors and molecular weight are equally effective in predicting the dermal penetration of PAHs. Quantum chemical parameters did not make any improvements in the predictive power of the QSAR models.

Key Words:

• Hierarchical QSAR
• topological indices
• geometrical indices
• quantum chemical parameters
• dermal penetration
• polycyclic aromatic hydrocarbons