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Case Study · Regulatory Toxicology

In-Silico Toxicological Assessment & ICH M7 Qualification of DSS Impurities

A computational toxicology assessment of four process-related DSS impurities supporting ICH M7 impurity qualification — without animal testing.

In-Silico Toxicological Assessment & ICH M7 Qualification of DSS Impurities
Challenge

Client Challenge

A specialty chemical manufacturer developing pharmaceutical-grade Sodium Dioctyl Sulfosuccinate (DSS) required a comprehensive toxicological assessment of four process-related impurities to support regulatory submissions and impurity qualification activities.

Experimental toxicology studies would require significant cost, time, and animal testing resources.

Requirements

The Client Needed to Determine

✓Potential mutagenicity risks
✓Carcinogenicity concerns
✓Skin sensitization potential
✓Systemic toxicity liabilities
✓Regulatory acceptability under ICH M7 principles
Methodology

RASA Approach

RASA Life Science Informatics implemented an integrated computational toxicology workflow using internationally recognized in-silico assessment frameworks.

Technology

Technologies Used

VEGA QSAROECD QSAR ToolboxToxtreeRead-Across MethodologiesCramer Classification FrameworkICH M7-Compliant Toxicological Evaluation
Results

Key Findings

Genotoxicity Assessment

✓Non-mutagenic predictions across multiple independent Ames models
✓No DNA-reactive structural alerts
✓No chromosomal aberration alerts
✓No protein-binding mechanisms associated with genotoxicity

Carcinogenicity Assessment

✓No genotoxic carcinogenic mechanisms
✓No electrophilic reactivity
✓No DNA-binding alerts
✓Alerts attributable solely to structural-class characteristics of long-chain ester compounds

Skin Sensitization

✓No skin sensitization alerts
✓No protein-reactive fragments
✓Low peptide reactivity
✓Favorable non-sensitizer classification

Systemic Toxicity

✓Low acute oral toxicity
✓No developmental toxicity concerns
✓No reproductive toxicity alerts
✓No endocrine disruption signals
✓No hepatotoxicity indicators
Impact & Value

Business Impact

Accelerated Regulatory Decision Making

The computational assessment enabled rapid evaluation of impurity safety profiles without requiring extensive animal studies.

Reduced Development Risk

Early identification of low toxicological concern impurities supported process development and manufacturing decisions.

Regulatory Readiness

Documentation aligned with ICH M7, OECD QSAR guidelines, read-across best practices, and computational toxicology frameworks.

Cost Savings

Significantly reduced experimental testing costs, project timelines, and regulatory uncertainty.

Conclusion

Outcome

RASA successfully demonstrated that all four DSS-related impurities possess non-genotoxic profiles, low systemic toxicity, minimal sensitization potential, and no mechanistic carcinogenicity concerns. The final deliverable included a comprehensive toxicological assessment report supporting impurity qualification and regulatory risk assessment activities.

Services

Services Applied

QSAR ToxicologyRegulatory Toxicology AssessmentICH M7 EvaluationRead-Across AnalysisComputational ToxicologyImpurity Qualification SupportRisk Assessment Reporting

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