Density Functional Theory (DFT) Study on the Nontoxic Alternative of Bisphenol A (BPA) Derivatives: A Comprehensive Review

Abstract

Bisphenol A is an oil-derived, large market volume chemical with a wide spectrum of applications in plastics, adhesives, and thermal papers. However, bisphenol A and its derivative are not considered safe due to its endocrine disrupting properties and reproductive toxicity. A nontoxic alternative of bisphenol analogus has been proposed in this study using plant biomass. A study of different DFT-based QSAR approaches has been done to show the significance of the conceptual DFT-based selected descriptors with different QSAR models in the prediction of toxicity and to establish meaningful correlations between the molecular structure of the proposed compounds and their toxicological properties. Multiple regression analysis and ANN model are also suggested to use to relate the biological activity with the global and local reactivity descriptors.