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Abstract
Quantitative Structure-Activity Relationships (QSAR) studies are powerful tools to rationalize complex systems where physico-chemical properties and biological activities of compounds of environmental and toxicological interest are involved. In these fields, due to costs, time, and difficulties in obtaining experimental measures, one of the main objectives is to fill the need for general predictive models. The challenge is to describe and represent, on a quantitative basis, all the molecular structural features in order to use them as descriptors in quantitative structure-activity models.
In this study, two different sets of molecular indices have been employed for modelling: Topological Indices (TIs) and Weighted Holistic Invariant Molecular (WHIM) descriptors. In particular, the recently proposed WHIM indices, containing complete 3D information on molecular size, shape, symmetry and atom distribution, have already been successfully used in modelling physico-chemical properties and biological activities of several compounds of environmental interest.
These two approaches have been applied here on the class of halogenated aromatic hydrocarbons, considered among the largest and environmentally relevant chemicals. Specifically, models for Melting point (Mp), Boiling point (Bp), Flash point (Fp) and Density (D) of the halogenated benzenes and halogenated toluenes have been developed and compared.
