Toxicity of a series of toxins (PHDD and PH) of 20 each is explained significantly.
A QSTR investigation employing Density Functional Theory is performed.
ΔN is quantified through toxins and NA/DNA bases/base pair’s interactions.
Global (ΔN ) and local () are developed as new descriptors in QSTR parlance.
ΔN and explains more than 90% of observed toxicity for the selected toxins.