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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
  1. For each method, performance for the five acute toxicity relevant endpoints are reported