Now in Beta — run your first in silico assessment free, no credit card required.
The MolWard Platform

Thirteen engines. One defensible workflow.

Forced-degradation profiling, ICH Q1E shelf-life evaluation, ICH M7 toxicology, a full ICH Q3 impurity limits calculator, QbD design-of-experiments with an ICH Q8 design space, ICH Q14 analytical method development & risk assessment, HED/MRSD dose scaling, PDE/ADE/OEL cleaning-validation limits, plus a chromatography suite — column selectivity and chromatogram prediction — and RegIntel, a citation-grounded assistant across ICH, 21 CFR and FDA sources — all driven by transparent, validated chemistry.

ICH Q3A/B

Degradation

Computationally simulate hydrolytic, oxidative, photolytic, and thermal stress. Map complete degradation pathways and generate MS fragmentation profiles to accelerate stability-indicating method (SIM) development.

  • 50+ deterministic reaction rules across the major stress conditions.
  • Theoretical EI-MS, UV-Vis & pKa profiles for each degradant.
  • Automatic USP / EP reference mapping.
Degradation Pathways
Hydrolytic (pH 1.2)2 degradants
Oxidative (3% H₂O₂)1 degradant
Photolytic (ICH Q1B)Stable
Thermal (60 °C)Stable
USP reference matchFound
ICH M7

Toxicology

Execute a compliant dual-methodology (Expert Rule + Statistical QSAR) mutagenicity hazard assessment. Automatically calculate FDA CPCA nitrosamine scores, acceptable-intake limits, and empirical read-across data.

  • Expert-rule + Random Forest QSAR engines run in parallel.
  • Dynamic nitrosamine CPCA & acceptable-intake limits.
  • Structural read-across with primary literature citations.
ICH M7 Classification
Ames mutagenicity (QSAR)Negative
Expert rule alertsNone detected
Nitrosamine CPCAAI 178 ng/day
ICH M7 classClass 5
Read-across analogCAS 55-18-5
ICH Q1E · Shelf-Life Projection
LSL 95.0% Shelf-life ≈ 26.4 mo 0 Time (months) 36
Mean regression 95% LCB LSL / OOT point
Projected shelf-life26.4 months
Regression R²0.987
Out-of-trend points (|r| > 2)1 flagged
ICH Q1E · New

Stability

Evaluate long-term stability data with the statistical rigor regulators expect — or predict shelf-life early from accelerated stress data. The analyzer runs two modes: an ICH Q1E regression with the one-sided 95% lower confidence bound, and a moisture-modified Arrhenius fit that extrapolates accelerated (e.g. 40°C/75%RH) kinetics to your storage conditions.

  • Shelf-life projection from the 95% LCB vs. the LSL, per ICH Q1E.
  • Accelerated Arrhenius prediction — fits activation energy and a humidity term, then projects storage shelf-life.
  • Automated OOT flagging — standardized residuals beyond ±2 are marked for investigation.
  • AI-assisted draft interpretation — guard-railed to the computed numbers and a code-controlled list of real ICH citations.
  • Audit-ready PDF report — regression, projection, OOT table, and trend plot in a MolWard-styled document.
Built for sign-off, not auto-decisions. Every interpretation is a draft for expert review: the model may only restate computed facts and cite allow-listed ICH guidelines (Q1A(R2), Q1E, Q1D, Q6A) — unverified numbers and off-list citations are automatically flagged for a qualified reviewer.
ICH Q3 · Impurity Limits
Q3A reporting threshold0.05% · 0.25 mg
Q3B qualification threshold0.15% · 0.75 mg
Q3C residual solventsClass 1–3 limits
Q3D elemental impuritiesPDEs · all routes
Q3E extractables AET1.5 µg/day SCT
ICH Q3A / Q3B / Q3C / Q3D / Q3E

Impurity Limits

Enter a single maximum daily dose and route of administration to instantly generate every applicable ICH Q3 threshold — organic impurity limits, residual solvent PDEs, elemental impurity PDEs, and the extractables analytical evaluation threshold (AET).

  • Q3A(R2) & Q3B(R2) reporting, identification and qualification thresholds — "whichever is lower" rule applied automatically.
  • Q3C(R9) residual solvent limits for all Class 1, 2 & 3 solvents — Option 2 dose-based calculation.
  • Q3D(R2) elemental impurity PDEs and concentration limits, route-specific (oral, parenteral, inhalation).
  • Q3E / USP <1663> analytical evaluation threshold from a configurable safety concern threshold.
FDA SUPAC / EMA Biowaiver

Dissolution Equivalence

Compare two dissolution profiles the way a regulator does. Compute the f2 similarity and f1 difference factors, enforce the 85% rule and RSD eligibility checks, and — when variability is too high for a direct f2 — run a bootstrap 90% confidence interval of f2. Supplementary Weibull / first-order / Higuchi / Korsmeyer-Peppas fits characterise the release kinetics.

  • f2 & f1 with the automatic 85% rule and RSD (%CV) eligibility guardrails.
  • Bootstrap lower-90% CI of f2 (5,000 vessel resamples) for high-variability products.
  • Release-kinetics fits — Weibull, first-order, Higuchi, Korsmeyer-Peppas.
  • PASS/FAIL PDF report with SHA-256 integrity hash and a unique report ID.
f2 Equivalence Result
Similarity factor f264.3 · similar
Difference factor f12.6
85% rule1 point > 85%
RSD eligibilitywithin limits
Bootstrap lower-90% f2≥ 50 to pass
RP-HPLC Method Scouting

Chromatogram Predictor

Predict reversed-phase chromatograms and elution order for a set of molecules — pulled straight from a degradation run or entered as SMILES. Scout a standardized grid of columns, mobile phases and pH, rank every condition by resolution of the critical pair, and get a recommended UV detection wavelength.

  • 150-condition scout — 5 columns (C18, C8, C18-shield, phenyl, NH₂) × 6 mobile phases × 5 pH values.
  • Ranked by critical-pair resolution with a drawn chromatogram for each condition.
  • Recommended UV wavelength that keeps every peak detectable.
Scouting Result
Best columnC18 / phenyl
Mobile phaseW:MeOH 50:50
Critical-pair Rs≥ 1.5 baseline
Elution window3–12 min
Detection λ254 nm
HSM / Fs

Column Selectivity

Compare reversed-phase HPLC columns objectively with the published Hydrophobic-Subtraction Model — rank equivalents and flag non-interchangeable columns before you re-validate a method or qualify a second supplier.

  • Five-term selectivity model (H, S*, A, B, C).
  • Column-comparison distance (Fs) ranking of equivalents.
  • Analyte-aware equivalence for ionizable compounds.
Column Match
Reference columnC18 (type B)
Closest equivalentFs 2.1
Non-interchangeableFs > 6
Selectivity termsH·S*·A·B·C
ICH Q8 / QbD

QbD DoE & Design Space

Design an experiment, fit a response-surface model, and map the ICH Q8(R2) design space — the multivariate region where every response stays in specification — with a Monte-Carlo edge of failure. The QbD workflow scientists return to for every formulation, process step or method they optimize.

  • Factorial, Plackett-Burman, Box-Behnken & central-composite designs.
  • Response-surface model with ANOVA, lack-of-fit & effect Pareto.
  • Design space + Monte-Carlo edge of failure + audit-ready PDF.
Design Space
DesignCentral composite
Model R²0.997
Lack of fitNot significant
Design-space regionmeets all CQAs
Edge of failurePOF 5%
USP <621> / <905> · ICH Q2

QC Calculators

The everyday QC-lab calculations, done right and free in the browser — five compendial calculators in one place, computed locally with nothing uploaded. The tool analysts open every day.

  • System suitability (USP <621>) — USP tailing vs EP asymmetry, plate count, k′.
  • Buffer recipes (Henderson-Hasselbalch) and ICH Q2 LOD/LOQ.
  • Content uniformity (USP <905>) acceptance value + Grubbs/Dixon outlier tests.
System Suitability
USP tailing (5%)1.11 ≤ 2.0
EP asymmetry (10%)1.12
Plate count N (USP)4,444
Content uniformityAV 2.04 · Stage 1 pass
FDA (2005) · HED / MRSD

HED & MRSD

Convert an animal dose to the Human Equivalent Dose using the FDA body-surface-area Km ratio, then derive the Maximum Recommended Starting Dose for a first-in-human trial — the calculation toxicologists reach for constantly.

  • BSA Km normalisation across 13 species (mouse to minipig).
  • MRSD with a configurable safety factor (≥ 10 per FDA).
  • Audit-ready PDF report with the full Km derivation and citation.
HED Calculation
SpeciesDog (Km 20)
Animal dose (NOAEL)15 mg/kg
HED8.1 mg/kg
HED total (60 kg)486 mg
MRSD (SF 10)48.6 mg
PDE / ADE / OEL
NOAEL (rat)50 mg/kg/day
Composite factorF1–F5 = 500
PDE / ADE5.0 mg/day
OEL (8-h TWA)500 µg/m³
OEB bandOEB 3
ICH Q3C App.3 / EMA (2014)

PDE / ADE / OEL

Derive the Permitted / Acceptable Daily Exposure, Occupational Exposure Limit and OEB band from a NOAEL — the backbone of cleaning validation and shared-facility risk assessment for CDMOs. Includes an optional MACO carryover limit.

  • PDE = ADE from the full F1–F5 modifying-factor chain, shown transparently.
  • OEL (8-h TWA) and a suggested OEB containment band.
  • Optional MACO maximum allowable carryover for cleaning validation.
ICH Q14 / Q9 · ATP · FMEA · MODR

Method Development & Risk Assessment

Define an Analytical Target Profile, run a formal FMEA risk assessment with live RPN traffic-lights, screen robustness against the Method Operable Design Region, and generate an audit-ready, SHA-256-stamped risk-control-strategy report — the ICH Q14 workflow, from intent to control strategy.

  • Analytical Target Profile (ATP) builder tied to the acceptance criteria.
  • FMEA / RPN (S x O x D) with auto-flagging of parameters needing DoE / MODR.
  • Robustness / MODR screen + AI-drafted control strategy + Part 11 PDF.
FMEA Risk
Mobile-phase pH (RPN)108 - High
Column temperature (RPN)120 - High
Gradient slope (RPN)20 - Low
MODR required3 high-risk parameters
Report integritySHA-256
RegIntel · ICH · 21 CFR · FDA

Ask the regulations, with citations.

A citation-grounded regulatory assistant. Ask a question and get an answer drawn from the source documents themselves — with the exact, verbatim passage and reference behind every answer. No hallucinated citations, no guessing: if the corpus doesn't cover it, RegIntel says so.

  • Grounded in ICH guidelines, 21 CFR, FDA guidances, warning letters & annual reports.
  • Verbatim source passage and document link for every answer.
  • Guard-railed — refuses to answer beyond the source corpus.
Grounded answer
Query"When is an Ames test required?"
SourceICH M7(R2)
Also cited21 CFR 211.192
Every answerverbatim quote + link
Not in corpussays "not covered"
How It Works

From structure to signed report

1

Input

Submit a structure (SMILES) or paste your stability timepoints and specification limits.

2

Compute

Deterministic rules, QSAR engines, and ICH Q1E regression run in a single pipeline.

3

Interpret

Guard-railed AI drafts a plain-language interpretation from the computed facts only.

4

Report

Export an audit-ready PDF for a qualified reviewer to check, edit, and sign.

One platform for degradation, stability & toxicology

Run your first in silico assessment free and see the regulatory-grade output for yourself.