iSafeRat® Online - FAQs

FAQs

Need assistance? Check if these responses can help.

How is the applicability domain of a QSAR model demonstrated for my substance?

The applicability domain of the QSAR will be provided to you the moment you request a quote. If KREATiS is not confident that your molecule is covered you will be told before signing a quote. If you wish to verify the applicability domain further to receiving the report, refer to the QSAR Model report  where a complete section is dedicated to identify the chemical groups to which the model can be reliably applied. There are several well-known approaches to define the Applicability Domain of the QSAR models, thus depending upon the algorithm implemented the strategy used to address the reliable chemical space may differ. If your substance of interest satisfies all the conditions specified for the model’s applicability, you can rest assured that the endpoint value has been reliably predicted.

A tutorial will be shortly made available on this website to provide an introduction to the existing Applicability Domain approaches.

Should the model prediction be reported following a specific format?

According to REACH Guidance (R6), to demonstrate the predictive ability and robustness of the model, a QSAR Model Reporting Format (QMRF) must be provided. This document is well structured and contains all necessary information needed to fulfil the five OECD principles. At the same time, for each test chemical used for prediction purposes, a QSAR Prediction Reporting Format (QPRF) needs to be provided. This report provides all the necessary information to support the value for the predicted endpoint as well as to specify how well it fits within the Applicability Domain for that model.

iSafeRat Online upgraded to v2.0. What has improved since v1.0?

v2.0 includes:

  • A more user-friendly interface, faster to use: e.g. a new substance can be added using CAS number or SMILES, visualisation of results and going back to the model’s interface can be done in fewer steps, search fields are now available, etc.
  • A batch mode to run predictions for a big number of substances in one shot (for licensed users only)
  • Updated models: more structures are covered by all our models (e.g. acids, anilines, ammonium compounds, etc.)!
  • Henry’s law constant estimation is now given together with other physchem endpoints.
  • Bug fixes