Pulmonary gas uptake is a function of the blood solubility of a vapor, indicated by the blood/air partition coefficient. We hypothesized that blood lipid compositions are associated with the blood/air partition coefficients of lipophilic toxic vapors such as 1,3-butadiene. Our goal was to investigate cross-sectional and longitudinal relationships of blood triglycerides, total cholesterol, and a...

Optical spectroscopies have been intensively used to determine partition coefficients by a plethora of methodologies. The present review is intended to give detailed and useful information for the determination of partition coefficients and addresses several relevant aspects, namely: (i) definition and calculation of the partition coefficient between aqueous and lipidic phases; (ii) partition c...

For PBPK modeling, partition coefficients between tissues and environmental compartments are required. A simple approach starts with the system blood/air, fat/air, and fat/blood. Employing thermodynamic relationships, one of the three coefficients can be calculated from the other two values. With respect to available human and mammal data, modeling efforts focus on the blood/air and fat/air par...

Considering the environmental damage caused by mercury, evaluating mercury concentrations in four environmental media, namely the atmosphere, water, soil, and sediment, is necessary. Available data on mercury emissions and computational modeling were used for this evaluation. Evaluating the sensitivity of the model for the water-sediment partition coefficient was another objective of this study...

Descriptors have been determined for four inorganic mercury(II) species and for seventeen organic mercury(II) species, using experimental literature data. These descriptors can then be used in equations that we have already set out in order to estimate a large number of physicochemical properties. These include the water to octanol partition coefficient and the gas to water partition coefficien...

We have conducted a systematic evaluation of the calculated molecular properties of compounds in clinical development and have found that the development process selects for compounds that have certain computed physical properties. In particular, as the stage of development progresses, compounds that are advanced have lower calculated octanollwater partition coefficient (ClogP), polar surface a...