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Absolv

Calculate Abraham Solvation Parameters

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Absolv Overview

Predict Solvation-Associated Properties from Chemical Structure

Calculate Abraham Solvation Parameters and various solvation-related properties of solutes, directly from structure.

Use ACD/Absolv to:

  • Predict solvation parameters A, B, BO, E, S, L, and V
  • Calculate various solvent-solvent or gas-solvent partition coefficients
  • Visualize the contributions of each atom in the structure to each Abraham solvation parameter
  • Assess the relevance of the result
  • Access a database of Abraham coefficients for >5000 compounds
Benefits

Everything You Need in a Calculator for Abraham Solvation Parameters

Accurate, Reliable Results

  • Developed in collaboration with Prof. M. H. Abraham—author of the Abraham general solvation model
  • Easily evaluate the reliability of the result with reliability index, a display of similar structures in the database, and literature references for the original experimental data

Convenient Visualization

  • See the contribution of each atom to a parameter with color-mapping on the structure
  • User-defined color-coding of results in a spreadsheet helps you identify favorable and unfavorable compounds in a library

Deeper Insights

  • Identify trends and prioritize compounds easily—create scatter plots, browse, filter, sort, and rank libraries

Expanded Applicability

  • Calculate various solvent-solvent or gas-solvent partition coefficients from >100 predefined Abraham-type equations

Calculate the Abraham solvation parameters of compounds of interest, see equations, and literature references

Calculate hydrogen bonding acidity. View contributing atoms and experimental values for similar structures.

Calculate hydrogen bonding basicity parameters. View contributing atoms and experimental values for similar structures.

Calculate polarity. View contributing atoms and experimental values for similar structures.

Calculate excessive molar refraction. View contributing atoms and experimental values for similar structures.

How it Works

Results in Seconds with Absolv

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  • 1 Draw/import your structure
  • 2 Review results and make decisions
  • 3 Report to PDF or copy/paste
Product Features

Abraham Solvation Parameter Calculator Features

  • Calculate Absolv solvation parameters from structure (draw in-app, or copy/paste from third-party drawing packages); SMILES string; InChI code; imported MOL, SK2, SKC, or CDX files; or search by name in the built-in dictionary
  • Color-mapping of contributing atoms in the structure
  • Calculate various solvent-solvent or gas-solvent partition coefficients for more than 100 predefined Abraham-type equations, or any custom equation, using predicted Abraham solvation parameters of a solute
  • Estimates of prediction accuracy
    • Reliability index
    • Display of 5 most similar structures in the training library with experimental values and literature references
  • Database of Abraham coefficients for >5000 compounds determined by Prof. M. H. Abraham et al. (records include name, CAS registry number, literature values of Abraham solvation parameters, and references)
  • Calculate partition coefficients from >100 predefined Abraham-type equations for water-solvent and gas-solvent partitioning; estimate solute partitioning in biological systems (e.g., water-skin, water-cell)
    • Select from available equations, accompanied by literature references
    • Define new equations and edit/delete existing equations
  • Calculate solvation parameters for libraries of compounds and use built-in tools to sort, filter, plot, and rank results
    • Set user-defined label colors
    • Filter results numerically
    • Sort results by ascending/descending values
  • See results for previously calculated values in the history
  • Report results to PDF or copy into your application of choice
Deployment/Integration Options

Choose the Deployment Option That Works for You

Desktop/Thick Client

Install Absolv on individual computers to access the thick client which provides a full graphical user interface.

Batch

Calculate solvation parameters for tens of thousands of compounds with minimal user intervention. Batch deployment is compatible with Microsoft Windows and Linux operating systems (OS). Plug-in to corporate intranets or workflow tools such as Pipeline Pilot.

Percepta Portal/Thin Client

Use a browser-based application to predict solvation parameters. KNIME integration components are available. Host on your corporate intranet or the cloud. Available for Linux and Windows OS.

More Reasons to Use Absolv

General Information about the Abraham Solvation Parameters

What Are the Abraham Solvation Coefficients?

The quantitative solute properties calculated by ACD/Absolv are:

  • A—Hydrogen bonding acidity of solute (α2H)
  • B and BO—Hydrogen bonding basicity parameters (β2H–B and β2O –BO)
  • S—Polarity/polarizability (Ï€2H)
  • L—Partitioning coefficient between gas phase and hexadecane (logL16)
  • V—McGowan volume characteristic (Vx)
  • E—Excessive molar refraction (R2)

How Are Abraham Solvation Parameters Used?

The Abraham solvation equations find widespread use in environmental chemistry where these simple models can provide quick estimates of the behavior of new compounds. The solvation parameters (A, B, BO, E, S, L, and V, defined above) characterize the hydrogen bonding potential of a compound. They are essential characteristics of solutes and key determinants of many biological properties.

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