Table 10 External performance of other published acute toxicity models developed within the NICEATM and EPA’s NCCT collaborative project
From: SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data
Method | LD50 single point | nT | vT | EPA | GHS |
|---|---|---|---|---|---|
Multifingerprint similarity search [67] | R2 = 0.737 RMSE = 0.408 %AD = 0.347 | SEN = 0.873 SPE = 0.915 MCC = 0.793 %AD = 0.263 | SEN = 0.789 SPE = 0.998 MCC = 0.857 %AD = 0.320 | MCC = 0.730 %AD = 0.159 | MCC = 0.733 %AD = 0.223 |
Bayesian consensus [55] | – | SEN = 0.800 SPE = 0.840 BA = 0.820 %AD = 0.730 | SEN = 0.850 SPE = 0.940 BA = 0.900 %AD = 0.770 | – | – |