Prediction of the Deral Penetration of Polycyclic Aromatic Hydrocarbons (PAHs): A hierarchical Qsar Approach
作者:
B.D. Gute,
G.D. Grunwald,
S.C. Basak,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1999)
卷期:
Volume 10,
issue 1
页码: 1-15
ISSN:1062-936X
年代: 1999
DOI:10.1080/10629369908039162
出版商: Taylor & Francis Group
关键词: Hierarchical QSAR;topological indices;geometrical indices;quantum chemical parameters;dermal penetration;polycyclic aromatic hydrocarbons
数据来源: Taylor
摘要:
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 (logP- 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.
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