Corrigendum

Leahy, David E.; Morris, Jeffrey J.; Taylor, Peter J.; Wait, Alan R.

doi:10.1039/p29920000999

Cited by 22 publications

(33 citation statements)

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“…As illustrated in Table IV, molecular dipole gave the most useful equation in a singleterm equation. This is consistent with other studies which found that dipole and dipolarity/polarizability terms were important in the estimation of log P and other partitioning processes [5,22,23]. The negative correlation indicated that increasing dipole moment favors the more aqueous blood compartment.…”

Section: Discussionsupporting

confidence: 93%

AM1-based model system for estimation of brain / blood concentration ratios

Brewster

Pop

Huang

et al. 1996

Int. J. Quantum Chem.

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rnEstimation of brain uptake of solutes and drugs would be useful in designing novel therapeutic agents. Given the problems associated with fragment-based models, including the need for strict additivity, we used AM1-derived molecular parameters in attempting to generate an equation for predicting the log of the brain-to-blood concentration ratios (log B:B) for a collection of compounds. Sequential fitting of the data using 10 AM1-derived variables indicated that dipole generated the most predictive one-term equation, dipole and log P , the best two-parameter system, dipole, log P , and molecular weight produced the optimal three-term model, and dipole, log P , molecular weight, and HOMO energy resulted in the best four-parameter paradigm. These systems were statistically similar to those generated using general solvation equations, but with the use of fewer parameters. An expanded parameter set may generated models of even better predictability. 0 1996 John Wiley & Sons, Inc.

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Section: Discussionsupporting

confidence: 93%

AM1-based model system for estimation of brain / blood concentration ratios

Brewster

Pop

Huang

et al. 1996

Int. J. Quantum Chem.

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“…The difference of 0.29 between the log P (octanol/water) and log P (chloroform/water) for atenolol appears to be too small based on a comparison with sotalol (at least 0.87) and acebutolol (0.62), which also contain a hydrogen-donating group at the para position on the benzene ring. In addition, according to Leahy et al, 26 the fragment values of AlkCONH2 for the octanol/ water and chloroform/water systems are -2.04 and -3.05, respectively. The difference of 1.01 is comparable to those of ArNHCOAlk (1.07) and AlkSO2NHAr (0.41), which are substructures of acebutolol and sotalol.…”

Section: Methodsmentioning

confidence: 98%

Unified Model for the Corneal Permeability of Related and Diverse Compounds with Respect to Their Physicochemical Properties

Yoshida

Topliss

1996

Journal of Pharmaceutical Sciences

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Corneal permeability data taken from the literature were analyzed for possible quantitative relationships with physicochemical properties. Although a parabolic relationship was obtained with good correlation between lipophilicity, as expressed by the 1-octanol-water partition coefficients, log Poctanol (or the distribution coefficients, log D for ionizable compounds), and the permeability in individual analyses of compound classes such as beta-adrenoceptor blockers and steroids, the correlation was reduced when taken together. However, delta log P (i.e., log Poctanol-log Palkane) correlated inversely with the combined permeability data for beta-blockers and steroids and played a key role as a unifying variable. To a lesser extent, lipophilicity itself also contributes positively to corneal permeation. Even with the addition of miscellaneous compounds such as methanol and ibuprofen, the delta log P and lipophilicity terms were still significant. However, small molecules were likely to be underestimated, which is consistent with penetration via another pathway besides that governed by delta log P and lipophilicity.

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“…Regarding "effective" solute Hbond basicity, only few studies have been devoted to this matter. Using a polyparameter approach, Leahy et al [57] indicated that some S O and P O bases exhibit variable basicities. On the other hand, Abraham [14] later concluded from extensive study on solvent-water partitioning data that effective solute H-bond basicity is reasonably assumed constant (except for B 0 cases).…”

Section: Donor-dependent Effective Solute H-bond Basicitymentioning

confidence: 99%