ChemrytMatrixIQ
Hair dye diffusion, sensitization, and chromophore screening for formulation scientists.
Molecule Loader
Draw in JSME or paste a SMILES string, then click Analyze Molecule to start analysis before adding it to the batch matrix.
FAQ Before you run ChemrytMatrixIQ
What should I load first?
Start with one developer, coupler, or additive as a clean SMILES entry. Use Analyze Molecule for a single readout, then Add to Batch if you want matrix-level screening.
When do I use batch mode?
Switch to Batch Process when you want to compare multiple candidates together, filter by passing structures, or generate the matrix JSON, HTML, and PDF reports.
How should I read the first result?
Check the descriptor grid and scientist gates first, then review transport, compliance, toxicology, and color panels to decide whether the structure is formulation-ready.
Batch Structure Matrix
Paste one molecule per line as ID, name, SMILES or just SMILES.
MatrixIQ-20260705-095309
Debug trace ready.
Descriptor Grid
Core molecular descriptors used by downstream screening models.
| SMILES | MW | TPSA | LogP | HBD/HBA | Safety |
|---|---|---|---|---|---|
| Run analysis to populate the matrix. | |||||
Global Regulatory Compliance
Region-specific restriction flags, ready-use concentration checks, and required warning labels.
Hair vs. Skin Penetration
Hair-fiber penetration index mapped against transdermal skin permeability for formulation targeting.
Under the Hood How this plot is generated
Skin Permeability (log Kp)
Calculated using an enterprise Quantitative Structure-Permeability Relationship (QSPR) model based on molecular weight (MW), lipophilicity (logP), and hydrogen bond dynamics (HBD/HBA).
Hair-Fiber Penetration Index
Determined by a competitive diffusion matrix that factors TPSA thresholds, charge state at formulation pH, and structural molecular volume relative to cuticle interstitial spaces.
Proxy Mapping
For paired systems such as PPD + Resorcinol, coordinates reflect the simulated post-reaction coupled complex, contrasting localized hair retention against the higher transdermal risk of unreacted monomers.
Pairing Matrix
Developer-coupler product screening through the active descriptor, chromophore, and safety models.
Sensitization & QSTR
QSTR translates structure into toxicity risk signals: LLNA class, Ames watch, safe-harbor coformer and override logging.
Model Readouts
Hair dye formulation models for sensitization, mutagenicity, cosmetic restrictions, skin exposure, solubility, and chromophore shade behavior.
Chromophore Spectrum
Model/proxy color, coupled dye spectrum, visual swatches, fading risk, and predicted wash/UV retention.
SELFIES Studio
Robust molecular string encoding, decode-to-structure, and safer analog enumeration.
Audit Trail
Override records are kept in the session and sent to the audit endpoint.