Stability Constants Data Sourses. Reliability. Algorithms and a Software for the Data Verification

Numerous computerized chemical speciation models based on thermodynamic principles are nowadays available and widely used to estimate biometals, radionuclides and hazardous pollutants behavior in various technological cycles, biosystems and environment. However, these models are sensitive to the reliability of more then 400 000 thermodynamic data provided by various databases and other data sources. The quality, accuracy, conflicts and diversity of published stability constants are discussed along with a comparative analysis of critically evaluated thermodynamic data sources. Guidelines that a user would employ in selecting data from the different compilations are proposed. The algorithms and a computer software for automatic validation of metal ion complex stability constants based on inspection of similar metal/ligand systems are demonstrated. Some applications of chemical speciations for prediction of chelating agent remediation activity in a contaminated soil washing test are considered*. * A part of current presentation is published in [1].