The development of a hydration factor ω and its relation to correction terms in current hydrophobic fragmental systems

Waterbeemd, H. Van De; Testa, Bernard

doi:10.1016/0378-5173(83)90112-6

Cited by 15 publications

(2 citation statements)

References 17 publications

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“…The shortcomings of these methods have been reviewed by us (52). Recently an attempt has been published to explain correction terms used in current fragmental systems with a hydration factor w (53).…”

Section: Some Concepts and Definitionsmentioning

confidence: 99%

Development of quantitative structure-pharmacokinetic relationships.

Mayer¹,

Waterbeemd²

1985

Environ Health Perspect

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Quantitative structure-activity relationships (QSAR) relating biological activity to physiochemical descriptors have been successfully used for a number of years. It is also long recognized that pharmacokinetic parameters may play an important and even determinant role in drug action. This prompted several researchers to focus attention to pharmacokinetic parameters as potential descriptors in quantitative drug design. A number of examples of quantitative structure-pharmacokinetic relationships (QSPR) have appeared in the literature. The present contribution reviews some developments in this field. In particular, a number of concepts and problems are critically discussed, rather than compilations of examples already published in recent reviews. Attention will be paid to the main processes of the pharmacokinetic or toxicokinetic phase in drug action, including absorption, distribution and elimination (biotransformation and excretion). It is clear that quantitative approaches are of considerable interest to toxicologists, since these methods may contribute to the development of real predictive toxicology.

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Section: Some Concepts and Definitionsmentioning

confidence: 99%

Development of quantitative structure-pharmacokinetic relationships.

Mayer¹,

Waterbeemd²

1985

Environ Health Perspect

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“…In the past, various attempts have been made to correlate the distribution constants obtained for a given solute with the properties of the solvent used as the organic phase in distribution studies (e.g., dielectric constant (5-7), dipole moment (8), solubility parameter (regular solution theory) (9), solvent polarizability values (ET value (8, lo), DE values (21, 12), surface and interfacial tensions , and the solubility of water in the organic solvent (28,29)). Of these various solvent properties, the solubility parameter and ET value have often been most successfully correlated with distribution constants of selected solutes (20).…”

Section: Introductionmentioning

confidence: 99%

Prediction of the Distribution Constant of Some Solutes Containing Hydrophilic Functional Groups from Data on the Solubility of Water in Organic Solvents

Kojima¹,

Davis²

1985

Separation Science and Technology

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The distribution behavior of solutes containing a hydrophilic group, between aqueous and different organic phases, has been examined from the standpoint of the influence of the organic solvent. The distribution constant (Kd) has been well correlated with the solubility of water in the organic phase (SH,~) by an equation of the form log Kd = a log S H ,~ + bwhere the constant a approximates to unity for a solute with a single polar functional group. The dimerization behavior of solutes in different organic phases and the relationship between the solubility of water in a solvent and interfacial tension between water and that solvent have also been examined.

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