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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