Introduction

In the era of the European Green Deal, the push toward safer and more sustainable chemicals and materials is stronger than ever. The Safe and Sustainable by Design (SSbD) framework demands robust, transparent, and efficient assessment methods. Jaqpot, our cloud-based modelling platform, is uniquely positioned to meet this challenge. By integrating state-of-the-art predictive models with an intuitive interface and automation capabilities, Jaqpot can generate complete hazard assessment reports that support SSbD decision-making from early design stages.

---

1. What is Jaqpot?

Jaqpot is a web-based platform for deploying, sharing, and running predictive models for chemical, biological, nanomaterial, and environmental safety. It is modular, API-driven, and compliant with FAIR principles. Jaqpot offers both pre-trained models and the ability to deploy custom models using machine learning or mechanistic approaches.

---

2. The Role of Hazard Assessment in SSbD

Under the SSbD framework, a complete hazard assessment is a cornerstone of chemical safety. It typically includes:

• Physicochemical properties (e.g., water solubility, boiling point)

• Environmental fate (e.g., bioaccumulation, persistence)

• Human health endpoints (e.g., mutagenicity, carcinogenicity, reproductive toxicity)

• Ecotoxicity (e.g., Daphnia or algae toxicity)

These properties are evaluated ideally using validated, reproducible, and explainable in silico models—exactly what Jaqpot offers.

---

3. How Jaqpot Automates the Process

Jaqpot supports SSbD hazard assessment through:

✅ Batch Predictions for multiple hazard indicators

The user just needs to enter a SMILES string into a colab notebook and define the hazard indicators of interest.

✅ Endpoint Coverage with QSAR and Read-Across

Jaqpot integrates QSAR models and read-across methods that cover REACH-relevant endpoints, many of which are compliant with OECD principles (such as the QSAR toolbox).

✅ Automatic Generation of Molecular Descriptors

Molecular descriptors and fingerprints are generated automatically through the platform, requiring no manual preprocessing.

✅ Integrated Report Generation

Jaqpot produces complete, downloadable hazard reports including:

• Predictions

• Applicability domain checks

• Algorithm explanations

• Model documentation

• Metadata for regulatory transparency

✅ Workflow Automation and APIs

Users can create workflows or connect Jaqpot to other platforms using its RESTful APIs. This is ideal for integration into LCA tools, or decision-support systems.

✅ Critical information for Digital Product Passports (DPP)

Jaqpot delivers predictive insights and standardized data outputs that integrate effortlessly into Digital Product Passports (DPPs), enriching them with critical safety and sustainability information.

---

4. Example: From SMILES to Hazard Report in 5 Minutes

1. Input: Upload the SMILES string of Avobenzone.

2. Select Models: Choose all hazard indicators in the SSbD framework.

3. Run Predictions: Jaqpot executes automatically all relevant models and returns predictions with domain of applicability information.

4. Generate Report: One-click export of all results into a structured, readable Excel file.

---

5. Supporting FAIR, Transparent, and Reproducible SSbD

Jaqpot ensures:

• FAIRness: All model metadata are findable and accessible.

• Transparency: Models include documentation, AD analysis, and algorithm description.

• Reproducibility: The same inputs always return the same results thanks to controlled pipelines.

---

6. Future Directions: Integration with LCA, PBK, and AOP Models

The next generation of the workflow will include feeding into Life Cycle Impact Assessment tools to close the SSbD loop.

---

Conclusion: One Platform, Complete Insight

Jaqpot reduces the time, cost, and complexity of generating hazard assessments aligned with SSbD principles. Whether you're a researcher, SME, or regulatory consultant, it can be your digital companion in designing safer, more sustainable chemicals and materials.