Assessment of the Mutagenicity of Aromatic Amines from Theoretical Structural Parameters: A Hierarchical Approach
作者:
S.C. Basak,
B.D. Gute,
G.D. Grunwald,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1999)
卷期:
Volume 10,
issue 2-3
页码: 117-129
ISSN:1062-936X
年代: 1999
DOI:10.1080/10629369908039172
出版商: Taylor & Francis Group
关键词: Aromatic amines;hierarchical similarity;mutagenicity;quantum chemical descriptors;topological indices
数据来源: Taylor
摘要:
A hierarchical approach has been used in this paper in predicting the mutagenicity/non-mutagenicity of a set of 127 chemicals from their molecular descriptors. The set of descriptors consisted of topostructural and topochemical parameters, experimental properties like logP, and quantum chemical indices calculated using a semi-empirical method. The results show that a combination of topostructural and topochemical molecular descriptors explain most of the variance in the experimental data. The addition of physical properties or quantum chemical parameters did not make any significant improvement in the predictive power of the models.
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