Toxicity analysis of 33'44'5-pentachloro biphenyl through chemical reactivity and selectivity profiles

Abstract

Global reactivity profiles like electronegativity, hardness, polarizabilty, electrophilicity index and local selectivity profiles like condensed Fukui function and regional electrophilic power of 33' 44' 5-pentachloro biphenyl have been calculated using B3LYP/6-31GAA including both Hartree-Fock and density functional theory-based exchange functionals in both gas and solution phases in order to gain insights into the toxic nature of this compound. Both global and local electrophilicity have been found to be adequate in explaining respectively the overall toxicity of the selected system and the most probable sites of toxicity, viz. Cl₂₀, C₁₀ and H₁₄. Planarity and electron affinity are the possible criteria for determining the toxic nature of this biphenyl.