Detoxie

​Excessive Wet-Lab Testing

Without reliable triage, teams run full Ames panels (OECD 471, 5+ strains ±S9) on dozens of unknowns, consuming reference standards, lab time, and budgets exceeding $100k per project.

Up to 30% of impurities demand this avoidable expense, diverting resources from core development.

Mechanistic Uncertainty

Regulatory Scrutiny Delays

Most tools train on <10k compounds, failing novel scaffolds or cohorts of concern (N-nitroso, aflatoxins), while lacking GAMP 5 audit trails or 21 CFR Part 11 immutability.

Result: rejected computational evidence, forced experimental overrides, and heightened non-compliance exposure.

Black-box models provide binary calls without XAI, read-across analogues, or strain rationale, leaving toxicologists scrambling for mechanistic defense in dossiers.

This vulnerability exposes classes 3-5 impurities to challenges, complicating TTC calcs and control strategies.​

ICH M7 mandates (Q)SAR for every impurity across synthesis and formulation, but inconsistent or undocumented predictions invite FDA/EMA/ANVISA deficiency letters.

This triggers extensive justifications, data requests, and resubmissions—delaying approvals by 6-12 months and eroding competitive edge.

Data Gaps

Traditional stability approaches react to problems after they appear. By then, you've already lost time, budget, and competitive advantage.

Combine 235 expert structural alerts with deep learning models trained on 17,000+ compounds for superior accuracy across diverse scaffolds.

This hybrid approach minimizes false positives while capturing subtle risks missed by single-method tools.​

Why teams choose Detoxie?

Dual-Layer Precision

Interactive feature attribution maps highlight exact moieties driving predictions, like N-nitroso groups or steric mitigators.

Empower toxicologists to defend assessments with clear, visual mechanistic rationale for regulators.

Generate immutable PDF reports with QR-coded audit trails compliant with 21 CFR Part 11, ANVISA RDC 658/2022, and GAMP 5.

Eliminate documentation rework and accelerate dossier assembly.​

Full Compliance Suite

Ecosystem Synergy

Seamlessly integrate with IonizationPro for pKa-linked tox profiling and Degrad Plus for stability-impurity crosstalk.

Achieve end-to-end chemical safety without tool silos.

Analysis setup

• Select excipients from our comprehensive database: polymers, salts, generics, and impurity profiles (115+ validated).

• Set up one-click ICH conditions including pH, temperature, light, oxygen, and humidity, or customize your own analysis parameters.

• Define the number of steps, score thresholds, maximum degradants, and mass details for targeted results.

• Choose whether to display duplicates, interactions, and identified compounds within the degradation pathway tree.

Achieve deep visibility into degradation pathways and formulation robustness, purpose-built for pharmaceutical and chemical R&D.

Built on hybrid AI models combining knowledge-based rules and quantum mechanical calculations, Degrad Plus offers the predictive clarity development teams need to anticipate degradation risks and streamline formulation decisions before experimental testing.

Comprehensive Degradation Mechanism Coverage

Interactive Degradation Maps

• Visualize your API and predicted degradants in an interactive tree graph, each node scored by probability for fast prioritization.

• Explore every transformation in the degradation pathway from parent to product.

• Smart tools: change analysis conditions, filter scores, search mass/formula, highlight API-excipient interactions.

• Export graphical degradation schemes for documentation or further analysis.

Degradant Detail Cards

• Each degradant is shown as an interactive card with full chemical data: molecule image, formula, SMILES and mass information.

• Interaction Identification: clearly identify Parent–Parent, Parent–Excipient, Parent–Degradant, and Degradant–Degradant interaction pathways.

• Easily detect common degradation products formed through multiple routes.

• Instantly identify compounds referenced in Chemical Databases, Pharmacopoeias, Cataloged Impurities and Regulatory Documents.

• Get complete explanations for each transformation, with highlighted reaction fragments.

• Check reaction conditions required for each pathway.

• Read concise reaction overviews with mechanistic insights.

• Access supporting literature and references directly in each modal.

Degradant Formation Risk Scoring

• Five formation risk levels, from Negligible to Very High, calculated by combining knowledge and physics scores into a single probability value for each degradant.

• Knowledge-Based Score: Uses a proprietary library to generate condition-aware scores that adjust for pH and temperature, guiding the design of targeted stress studies and formulation strategies.

• Physics-Based Score: Quantifies intrinsic reactivity using quantum calculations, HOMO–LUMO/Fukui analysis, and AI-predicted bond dissociation energies.

Regulatory-Grade Documentation

• Generate immutable PDF reports with embedded QR codes.

• Supports FDA 21 CFR Part 11, ANVISA RDC 658/2022, and GAMP 5 compliance requirements.

• Comprehensive audit trails track all user actions and data modifications, ensuring data integrity and traceability for regulatory submissions.

Still have questions? Connect with our Experts.

If your specific scientific or regulatory questions remain unanswered, our team is ready to help.

Our Masters and Ph.D. experts can provide the detailed guidance you need or show you how Degrad Plus empowers you to predict, prioritize, and justify every degradation pathway.

Or, contact Support for a quick question