NDLI: Toxicity Prediction of Dioxins and Dioxin-like Compounds Based on the Molecular Fragments Variable Connectivity Index

Content Provider	Springer Nature Link
Author	Chen, Qiang Sun, Jingmin Liu, Jing
Copyright Year	2011
Abstract	The toxicity of 95 doxins and dioxin-like compounds was investigated by quantitative structure–activity relationship (QSAR) with the molecular fragments variable connectivity index (mfVCI). For each of the four homologues, the models have good fitting ( $$ R^{2} > 0.80 $$ ) and predictive ( $$ Q_{EXT}^{2} > 0.80 $$ ) ability. The models developed from more than one homologues are also satisfactory with $$ R^{2} > 0.80 $$ and $$ Q_{EXT}^{2} > 0.77 $$ . The molecular fragments weights have the ability to diagnose the contribution of the molecular fragments to the toxicity of the compounds. The mfVCI may play an important role in the development of molecular descriptors in further QSAR research.
Starting Page	134
Ending Page	137
Page Count	4
File Format	PDF
ISSN	00074861
Journal	Bulletin of Environmental Contamination and Toxicology
Volume Number	87
Issue Number	2
e-ISSN	14320800
Language	English
Publisher	Springer-Verlag
Publisher Date	2011-05-28
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Quantitative structure–activity relationship (QSAR) Molecular fragments variable connectivity index (mfVCI) Pollution Waste Water Technology / Water Pollution Control / Water Management / Aquatic Pollution Environmental Chemistry Environmental Health Ecotoxicology Soil Science & Conservation
Content Type	Text
Resource Type	Article
Subject	Health, Toxicology and Mutagenesis Pollution Medicine Toxicology

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