A comprehensive model for chemical bioavailability and toxicity of organic chemicals based on first principles

A comprehensive model for chemical bioavailability and toxicity of organic chemicals based on first principles

Here, we present a novel model to predict the toxicity and bioavailability of polychlorinated biphenyls (PCBs) as model compounds based on a first principles approach targeting basic electronic characteristics. The predictive model is based on an initio density functional theory. The model suggest...

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Bibliographic Details
Main Authors: Jay eForrest, Paul eBazylewski, Robert eBauer, Seongjin eHong, Chang Yong eKim, John P Giesy, Jong Seong eKhim, Gap Soo eChang
Format: Article
Language:English
Published: Frontiers Media S.A. 2014-08-01
Series:Frontiers in Marine Science
Subjects:
Toxicity
bioaccumulation
dipole moment
HOMO-LUMO
Dioxin-like PCBs
Online Access:http://journal.frontiersin.org/Journal/10.3389/fmars.2014.00031/full

Internet

http://journal.frontiersin.org/Journal/10.3389/fmars.2014.00031/full

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