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Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: part 2.
Brittany Admire1, Bo Lian1, Samuel H Yalkowsky1
1College of Pharmacy, University of Arizona, 1703 E. Mabel St., Tucson, AZ 85721, USA.
Abstract:
The UPPER (Unified Physicochemical Property Estimation Relationships) model uses additive and non-additive parameters to estimate 20 biologically relevant properties of organic compounds. The model has been validated by Lian and Yalkowsky (2014) on a data set of 700 hydrocarbons. Recently, Admire et al. (2014) expanded the model to predict the boiling and melting points of 1288 polyhalogenated benzenes, biphenyls, dibenzo-p-dioxins, diphenyl ethers, anisoles and alkanes. In this work, 19 new group descriptors are determined and used to predict the aqueous solubilities, octanol solubilities and the octanol-water coefficients.
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