Author(s): Victorio A. Marzocchi | Horacio R. Beldoménico | Nicolás A. Vanzetti
Journal: Avances en Ciencias e Ingeniería
ISSN 0718-8706
Volume: 2;
Issue: 4;
Start page: 109;
Date: 2011;
Original page
Keywords: polychlorinated biphenyls | dioxin-like toxicity | molecular models | education
ABSTRACT
The structure-toxicity relationship of polychlorinated biphenyls (PCBs) with Dioxin effect is studied with educational purposes, using freeware and easy access informatic tools. Analyzing data of 209 PCBs congeners through combinations of filters, the group of 12 PCBs with established TEF is defined, showing that the number and positions of chlorine substitutions fit several conditions (ortho ≤ 1, meta ≥ 2 and para = 2). Analysis based on filtering, pivot table and diagrams, also shows that PCBs with TEF have a dihedral angle ≤ 56º and decreasing dihedral angles corresponds with increasing TEF values. For the visualization of the different cases, PCB´s tridimensional images were generated using Gabedit, a freeware graphical user interface, based on atomic centers coordinates obtained through a simulator designed in a spreadsheet. The applied methodologies and the resulting models are simple, of easy use, very useful for education and potentially applicable to other chemical families.
Journal: Avances en Ciencias e Ingeniería
ISSN 0718-8706
Volume: 2;
Issue: 4;
Start page: 109;
Date: 2011;
Original page
Keywords: polychlorinated biphenyls | dioxin-like toxicity | molecular models | education
ABSTRACT
The structure-toxicity relationship of polychlorinated biphenyls (PCBs) with Dioxin effect is studied with educational purposes, using freeware and easy access informatic tools. Analyzing data of 209 PCBs congeners through combinations of filters, the group of 12 PCBs with established TEF is defined, showing that the number and positions of chlorine substitutions fit several conditions (ortho ≤ 1, meta ≥ 2 and para = 2). Analysis based on filtering, pivot table and diagrams, also shows that PCBs with TEF have a dihedral angle ≤ 56º and decreasing dihedral angles corresponds with increasing TEF values. For the visualization of the different cases, PCB´s tridimensional images were generated using Gabedit, a freeware graphical user interface, based on atomic centers coordinates obtained through a simulator designed in a spreadsheet. The applied methodologies and the resulting models are simple, of easy use, very useful for education and potentially applicable to other chemical families.
