In silico Tools for Toxicological Assessment by Expertox

In silico tests are intended to supplement in vitro and in vivo toxicity tests; they reduce animal experimentation, the cost and the time to obtain results. In addition, the calculation methods are able to estimate the toxicity of products without synthesizing them.

In silico toxicology contains a wide variety of computational tools including:

– databases

– software to generate molecular descriptors,

– simulation tools,

– modeling methods and tools,

– visualization tools, …

The QSAR (Quantitative Structure Activity Relationship) model:

Prediction is based on a quantitative relationship correlating the structure of a molecule with its activity. It is a mathematical model used to predict different types of toxicity from the physical and structural characteristics of the molecules tested (molecular weight, number of cycles, octanol-water partition coefficient, etc.) called molecular descriptors.

The EXPERTOX laboratory proposes you to assess the global ecotoxicity of your raw materials by using of some specific in silico tools.

Sources:

[1] https://echa.europa.eu/fr/support/oecd-qsar-toolbox

[2] https://qsartoolbox.org/

[3] S. De Vaugelade, E. Nicol, S. Vujovic, S. Bourcier, S. Pirnay, S. Bouchonnet. UV-visible phototransformation of dehydroacetic acid – Structural characterization of photoproducts and global ecotoxicity. Rapid Communications in Mass Spectrometry.