Starting from the sole description of a molecular structure, Kernelis-Chemical predicts the essential properties of that chemical substance (such as its toxicity, reactivity, density, solubility, biodegradability, explosibility...).

Outcome of the computation is set forth in a standardized report and in a formatted data entry to populate the Kernelis Database which inter-operates with other computational systems to determine the effect of the release of a chemical within a given environment (intoxication, explosion, pollution…).


  • Kernelis Chemical predicts chemical activity and substance toxicity via 2 independent routes either based on existing experimental data or on ab-initio computation of molecular characteristics.

  • Kernelis Chemical integrates experimental descriptors and computes c1TLV-TWA values. Further key indicators (NOEL, LC50, …) are calculated.

  • Kernelis Chemical computes molecular Energy Levels (HOMO – LUMO) and Electron Density Mapping. Numerical modeling of the molecular activity is based on a DFT-like internally developed computational system. Hence, it allows the assessment of the toxicity of chemical substances even if not experimentally tested.

  • Kernelis Chemical method has been submitted to competent Governmental Organization and field’s toxicologists.