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

Area of Science:

• Environmental Chemistry
• Computational Chemistry
• Water Quality Modeling

Background:

• Lead(II) (Pb(II)) solubility is critical for understanding lead contamination in aquatic environments.
• Existing models like LEADSOL provide theoretical frameworks but may lack accessibility and flexibility.
• Accurate modeling of soluble Pb(II) is essential for environmental risk assessment and remediation strategies.

Purpose of the Study:

• To update and implement a theoretical equilibrium lead(II) solubility model in open-source R code.
• To provide a user-friendly and reproducible tool for simulating total soluble Pb(II) (TOTSOLPb) concentrations.
• To explore the influence of various environmental factors on Pb(II) solubility.

Main Methods:

• The Fortran-based LEADSOL model was translated and implemented into R code (app.R).
• The R code was verified against the original LEADSOL model output for accuracy.
• Simulations were conducted using the R code to generate solubility diagrams under diverse conditions.

Main Results:

• The R code (app.R) is publicly available on GitHub, enabling local execution and user customization.
• Solubility diagrams were generated, illustrating the impact of pH, dissolved inorganic carbon, orthophosphate, sulfate, and chloride on TOTSOLPb.
• The model provides a reproducible baseline for further development and improvement of lead solubility models.

Conclusions:

• The developed R code offers an accessible and flexible tool for investigating lead(II) solubility.
• The model facilitates the exploration of key water quality parameters affecting soluble lead concentrations.
• This open-source approach promotes reproducibility and collaborative advancement in environmental modeling.