Quantum Mechanical Assessment of Nitrosamine Potency -Pub

New Scientific Knowledge & Development
4

Follow-up paper:
Estimation of Acceptable Daily Intake Values based on Modeling and In Vivo Mutagenicity of NDSRIs of Fluoxetine, Duloxetine and Atomoxetine - ScienceDirect

  • Calculate C-N bond stretching frequency of the diazonium metabolite of the nitrosamine (measure for the bond dissociation energy and thus diazonium reactivity and thus likelihood of DNA alkylation)
  • Build correlation with published TD50 data of justifiable analogues
  • Calculate C-N bond stretching frequency for the NDSRI studied and orient in the spectrum to correlate C-N bond stretching frequency with TD50 to predict TD50 of the studied NDSRI
  • Abstraction is made of the ease to form the diazonium itself (assumed as easy for the analogues as for the NDSRI itself by approaching the problem based on the diazonium directly)
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