Journal de bioéquivalence et de biodisponibilité

Abstrait

Molecular Electrophilicity Index - A Promising Descriptor for Predicting Toxicological Property

Shalini, Tandon H and Chakraborty T

To define a chemical reaction, interactions between electrophiles and nucleophiles have paramount importance. The charge transfer between electrophiles and nucleophiles provides an insight to explain chemical behaviour. This kind of behavior is generally explained in terms of reactivity descriptors viz. electrophilicity index, global hardness etc. In the present report, we have tried to define electrophilicity index in force model. Though a number of scientists have already defined electrophilicity index in energy unit, definition of electrophilicity index in force model is yet to be explored. We have computed atomic electrophilicity index in force unit invoking following ansatz:

ω=χ2/2η

Where electronegativity (χ) and global hardness (η) both are defined in force unit. Our atomic data exhibits all sine qua non of periodic properties. Secondly, an attempt has been made to establish electrophilicity equalization principle and to compute molecular electrophilicity index through geometric mean equalization principle. Finally, we have attempted to correlate experimental toxicological properties in terms of our computed molecular electrophilicity index. 252 organic molecules with diverse toxicity have been modeled invoking our molecular electrophilicity index. A close agreement between experimental toxicity and our predicted data transpires the efficacy of our model.