TY - JOUR
T1 - Prediction of the dermal penetration of polycyclic aromatic hydrocarbons (PAHs)
T2 - a hierarchical QSAR approach.
AU - Gute, Brian D
AU - Grunwald, G. D.
AU - Basak, Subhash C
PY - 1999
Y1 - 1999
N2 - 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, topochemical, 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.
AB - 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, topochemical, 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.
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U2 - 10.1080/10629369908039162
DO - 10.1080/10629369908039162
M3 - Article
C2 - 10408125
AN - SCOPUS:0032616479
SN - 1062-936X
VL - 10
SP - 1
EP - 15
JO - SAR and QSAR in environmental research
JF - SAR and QSAR in environmental research
IS - 1
ER -