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Because error is present in both refractivity and osmolality measurements, Deming regression was used to estimate the [alpha] and [beta] values from Eq (2)
ow], CLogP, (octanol/water partition coefficient calculated by Hansch's method), and MLogP (octanol/water partition coefficient calculated by Moriguchi's method)], size [MW (molecular weight) and MgVol (molar volume calculated by McGowan's method)], polarizability [CMR, (molar refractivity calculated by Hansch's method), AMR (calculated by Ghose and Crippen's method), and PolarizG (polarizability calculated by Glen's method)], and constitutional descriptors [TPSA (topologic polar surface area), HBA (number of hydrogen-bond acceptors), nCL (number of chlorines), and nBR (number of bromines)] (Table 3) (Abraham and McGowan 1987; Ghose and Crippen 1987; Glen 1994; Leo et al.
CPE was focal, with cell rounding and a refractivity that was soon followed by cell detachment, and CPE quickly spread to involve the entire cell monolayer (Figure 1).
While molar refractivity (MR) improves on 5, it also includes implicit information on the polarizability of the molecule.
For example, there are now PC programs available to compute molar refractivity, molar volume, parachor, index of refraction, surface tension, density, dielectric constant, polarizability, dipole moment, acid constant, octanol/water partition coefficient, and other physicochemical properties directly from the SMILES string or molecular structure graph.