Community Research and Development Information Service - CORDIS


InSilicoTox Project - Deliverable 2 (D2) - Novel Descriptors for Reactivity

Project ID: 42328
Funded under: FP6-MOBILITY


The prediction of the toxicity of reactive chemicals (those that bind covalently to biological macromolecules) requires the use of chemical descriptors that encapsulate how covalently reactive a given chemical is. Quantum chemical descriptors are related to the electronic structure of reactive chemicals and to the chemical mechanisms that are involved in covalent bond formation between biological nucleophiles and electrophilic chemicals. A number of computational methods are available for the calculation of theoretical descriptors; readers are directed to some excellent reviews for more information.1-3 A list of commonly used quantum chemical descriptors used in QSAR applications is given in the literature (see Table 1),4 and current conceptual DFT descriptors have been linked successfully with chemical reactivity.

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