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...
Main Authors: | , , , , , , , |
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Format: | Article |
Language: | English |
Published: |
Frontiers Media S.A.
2014-08-01
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Series: | Frontiers in Marine Science |
Subjects: | |
Online Access: | http://journal.frontiersin.org/Journal/10.3389/fmars.2014.00031/full |