iSafeRat desktop licence (one user)
iSafeRat® (in silico Algorithms For Environmental Risk And Toxicity) is a High-Accuracy QSAR (HA-QSAR) modelling suite available in desktop and online versions predicting physico-chemical, ecotoxicological and toxicological properties of organic molecules using chemical structure as the principle input parameter in the form of a SMILES code.
The code generates log Kow which in turn predicts water solubility values determined from thousands of in-house validated, quality data. From there the molecule passes through the MechoA scheme, a Molecular Initiating Event based SAR, which is used to decide which HA-QSARs are the most relevant for the test substance. We have currently included 26 MechoA sub-classes in our model.
Acute and chronic (where available) ecotoxicity values for single substances and mixtures (WAFs) are predicted for micro-organisms, algae, daphnids and fish for ecotoxicity.
For human health, skin and eye irritation, sensitisation (screening) are predicted.