Table 4 Comparison of measured water solubility with model predictions (µg/L)
From: Inter-laboratory comparison of water solubility methods applied to difficult-to-test substances
Compound | This study 20 °C | SpARC (v4.2) 20 °C | EPISuite (25 °C) | ACD/Labs (25 °C) (v11.02) | |
|---|---|---|---|---|---|
WSKOW (v1.41) | Fragments (v1.01) | ||||
Dodecahydrotriphenylene | 2.6 (2.1–3.2) n = 4 | 0.37 | 4.9 | 26 | 55 |
n-Hexylcyclohexane | 14 (11–16) n = 5 | 8.8 | 124 | 61 | 19 |