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Chapter 7

The Use of Frontier Molecular Orbital Calculations in Predictive Reactive Toxicology

Molecular descriptors utilised in QSAR modelling can be roughly divided into three categories—hydrophobic, steric and electronic. It is the electronic class of descriptors that falls into the domain of quantum chemical calculations, with a number of chemical properties involved in the toxicity of ch...

Publication details


Print publication date
28 Oct 2010
Copyright year
2011
Print ISBN
978-1-84973-004-4
PDF eISBN
978-1-84973-209-3
From the book series:
Issues in Toxicology