A new model has been added to the ProtoPRED^® platform: Acute toxicity by oral route (2000 mg/kg bw).

ProtoREACH and ProtoTOX incorporate a new model for Acute toxicity by oral route and now it has two different classification models. The models are based in the same endpoint but classifiy the substance with a different threshold. The new model has a threshold of 2000 mg/kg bw, which corresponds to the limit between classification as toxic (categories 1-4) or non classified in CLP. On the other hand, the preexisting model, which has been renamed to Acute Oral Toxicity (300 mg/kg bw), has a threshold of 300 mg/kg bw and can be used to discern between medium/high toxics (categories 1-3) and low or no toxicity (category 4 or not classified).

The reports provided with the prediction have been updated. These new QPRF reports, based on the 2023 (Q)SAR Assessment Framework of the OECD, are more complete and include additional information about the prediction to help the user and external evaluators to assess the prediction. Among other upgrades, those reports include a new reliability score to provide an orientative guide on the quality of the calculation and a preliminary assessment related to the OECD prediction checklist.

User data management has been improved. It is now possible to change the password in the user section and recover it via the registered email address (note: this refers to the registration email, not the one used for QPRF reports).

Data privacy has also been enhanced. A history of predictions is now stored and made accessible through the user page, enabling users to track their activity. By default, this includes the SMILES and predicted values to facilitate review. However, users may choose to activate the 'Data Privacy' option to prevent their results from being stored (only the date and model will be retained, not the substance or predicted outcome).

Performance and appearance have been improved by fixing other minor bugs and enhancing the design. Minor typos have been corrected.

A new module has been added to the ProtoPRED^® platform: GenoITS.

The GenoITS module presents a computational workflow focused on the prediction of genotoxicity using the Integrated Testing Strategy (ITS) proposed by REACH. The ITS provides a guide about how to combine the tests in five different categories (gene mutation in bacteria; in vitro and in vivo; and cytogenicity in vitro and in vivo) and their interpretation. Hence, GenoITS uses up to 5 different QSAR models and/or external data provided by the user to follow the complete workflow and provide a single assessment for genotoxicity.

The QPRFs have been updated to include additional information, such as a summary table with the most relevant data: Endpoint, Target molecule, Prediction and Applicability Domain assessment.

A direct link to the QMRF of each model is presented with the results tables, so the details on the endpoint and the information about the data source are also available.

Performance and appearance have been improved by fixing minor bugs and enhancing the design. Minor typos have been corrected.

A new module has been added to the ProtoPRED^® platform: ProtoNANO.

The ProtoNANO module includes nanoQSAR models, i.e. QSAR models adapted to their use in inorganic nanomaterials. Several endpoints are already available including cytotoxicity of metal oxides in bacteria, cytotoxicity of quantum dots in healthy and tumoral human cells and relevant physicochemical properties such as the partition coefficient and the Zeta potential. Note that, due to the particularities of nanomaterials, nanoQSAR models required additional input, such as experimental values for the size.

The supporting information for the prediction has been updated. A summary table has been added to check multiple-endpoint predictions in a single table. Also, additional columns have been included both in the web and excel version for some regression models, such as commonly used units (if different than the model unit) and the value without units (to facilitate automatization of the analysis).

Performance and appearance have been improved by fixing minor bugs and enhancing the design. Minor typos have been corrected.