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Theoretical equilibrium lead(II) solubility revisited: Open source code and practical relationships.

ABSTRACT: A theoretical equilibrium lead(II) (Pb(II)) solubility model coded in Fortran (LEADSOL) was updated and implemented in open source R code, verified against LEADSOL output, and used to simulate theoretical equilibrium total soluble Pb(II) (TOTSOLPb) concentrations under a variety of practical scenarios. The developed R code file (app.R) is publicly available for download at GitHub (https://github.com/USEPA/TELSS) along with instructions to run the R code locally, allowing the user to explore Pb(II) solubility by selecting desired simulation conditions (e.g., water quality, equilibrium constants, and Pb(II) solids to consider). In addition, the R code serves as a reproducible baseline for alternative model development and future model improvements, allowing users to update, modify, and share the R code to meet their needs. Using the R code, several solubility diagrams were generated to highlight practical relationships related to TOTSOLPb concentrations, including the impact of pH and dissolved inorganic carbon, orthophosphate, sulfate, and chloride concentrations.

SUBMITTER: Wahman DG

PROVIDER: S-EPMC8686272 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature

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Theoretical equilibrium lead(II) solubility revisited: Open source code and practical relationships.

Wahman David G DG Pinelli Matthew D MD Schock Michael R MR Lytle Darren A DA

AWWA water science 20211001 5

A theoretical equilibrium lead(II) (Pb(II)) solubility model coded in Fortran (LEADSOL) was updated and implemented in open source R code, verified against LEADSOL output, and used to simulate theoretical equilibrium total soluble Pb(II) (TOTSOLPb) concentrations under a variety of practical scenarios. The developed R code file (app.R) is publicly available for download at GitHub (https://github.com/USEPA/TELSS) along with instructions to run the R code locally, allowing the user to explore Pb(I ...[more]

PMID: 34938979

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Project description:Oral administration of a solid dosage form requires drug dissolution in the gastrointestinal tract before absorption. Solubility is a key factor controlling dissolution, and it is recognized that, within the intestinal tract, this is influenced by the luminal fluid pH, amphiphile content, and composition. Various simulated intestinal fluid recipes have been introduced to mimic this behavior and studied using a range of different experimental techniques. In this article, we have measured equilibrium solubility utilizing a novel four component mixture design (4CMD) with biorelevant amphiphiles (bile salt, phospholipid, oleate, and monoglyceride) within a matrix of three pH values (5, 6, and 7) and total amphiphile concentrations (11.7, 30.6, and 77.5 mM) to provide a topographical and statistical overview. Three poorly soluble drugs representing acidic (indomethacin), basic (carvedilol), and neutral (fenofibrate) categories have been studied. The macroscopic solubility behavior agrees with literature and exhibits an overall increasing solubility from low pH and total amphiphile concentration to high pH and total amphiphile concentration. Within the matrix, all three drugs display different topographies, which can be related to the statistical effect levels of the individual amphiphiles or amphiphile interactions on solubility. The study also identifies previously unreported three and four way factor interactions notably between bile salt, phospholipid, pH, and total amphiphile concentration. In addition, the results also reveal that solubility variability is linked to the number of amphiphiles and the respective ratios in the measurement fluid, with the minimum variation present in systems containing all four amphiphiles. The individual 4CMD experiments within the matrix can be linked to provide a possible intestinal solubility window for each drug that could be applied in PBPK modeling systems. Overall the approach provides a novel overview of intestinal solubility topography along with greater detail on the impact of the various factors studied; however, each matrix requires 351 individual solubility measurements. Further studies will be required to refine the experimental protocol in order the maximize information garnered while minimizing the number of measurements required.

Dataset Information

Theoretical equilibrium lead(II) solubility revisited: Open source code and practical relationships.

Publications

Theoretical equilibrium lead(II) solubility revisited: Open source code and practical relationships.

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