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 ($f_{\text{max}}^{\pm }$) are developed as new descriptors in QSTR parlance.

ΔN   and $f_{\text{max}}^{\pm }$ explains more than 90% of observed toxicity for the selected toxins.