Toxicity prediction of PHDDs and phenols in the light of nucleic acid bases and DNA base pair interaction

The combination of the DFT based global parameter, viz., charge transfer (ΔN) and a local descriptor, viz., Fukui function (fmax±, maximum value) can explain more than 90% of toxicity for polyhalogenated dibenzo-p-dioxins (PHDDs) and phenols (PHs).