Absolv

Absolv is designed to calculate Abraham Solvation Parameters and various solvation-related properties directly from chemical structures. It allows users to predict solvation parameters such as A, B, BO, E, S, L, and V, and calculate solvent-solvent or gas-solvent partition coefficients. The tool provides visualization of each atom's contribution to the Abraham solvation parameters, aiding in the assessment of results.

Users can access a database of Abraham coefficients for over 5000 compounds, offering a comprehensive resource for solvation parameter calculations. The tool supports drawing or importing structures, using SMILES strings, InChI codes, and various file formats, or searching by name in its built-in dictionary.

Benefits

• Convenient Visualization: Color-mapping on structures to see atom contributions, with user-defined color-coding for easy identification of compounds.
• Deeper Insights: Identify trends and prioritize compounds through scatter plots, filtering, sorting, and ranking libraries.
• Expanded Applicability: Calculate partition coefficients using over 100 predefined Abraham-type equations or custom equations.

The tool also calculates hydrogen bonding acidity and basicity, polarity, and excessive molar refraction, providing experimental values for similar structures. It offers a reliability index and displays the most similar structures from the training library with literature references.

Deployment Options

• Desktop/Thick Client: Install on individual computers for a full graphical interface.
• Batch: Calculate parameters for large compound libraries with minimal intervention, compatible with Windows and Linux.
• Percepta Portal/Thin Client: Browser-based application with KNIME integration, hostable on intranets or the cloud.

Absolv is particularly useful in environmental chemistry for estimating the behavior of new compounds, providing essential characteristics of solutes that determine many biological properties.