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.
Batch Structure Matrix
Paste one molecule per line as ID, name, SMILES or just SMILES.
MatrixIQ-20260627-140353
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.