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.