Table 2.
Data ranges of input variables
| Name | Description | Rangea |
|---|---|---|
| DPRA | Average lysine and cysteine peptide depletion measurement (%) | 0 – 95 |
| h-CLAT | Minimum induction threshold [smallest value for CD54 EC200 and CD86 EC150] (μg/mL) | 0.54 – 2001 |
| KeratinoSens | EC1.5 (μM) | 0.50 – 2001 |
| LogP | Octanol:water partition coefficient | −8.28 – 6.46b |
| LogS | Water solubility (mol/L) | −6.39 – 1.92b |
| LogVP | Vapor pressure (mm Hg) | −28.47 – 5.89b |
| MP | Melting point (°C) | −148.50 – 288.00 |
| BP | Boiling point (°C) | −19.10 – 932.20 |
| MW | Molecular weight (g/mol) | 30.03 – 581.57 |
BP, boiling point; DPRA, direct peptide reactivity assay; EC1.5, concentration producing a 1.5-fold induction of luciferase controlled by the antioxidant response element; EC150, estimated concentration inducing a 150% increase for CD86; EC200, estimated concentration inducing a 200% increase for CD54; h-CLAT, human cell line activation test; LogP, log octanol:water partition coefficient; LogS, log water solubility; LogVP, log vapor pressure; MP, melting point; MW, molecular weight.
a
Human dataset with 87 substances is a subset of LLNA dataset with 120 substances; the two datasets cover the same range.
b
Range for base 10 logarithm of these measurements.