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. Author manuscript; available in PMC: 2018 Jul 13.
Published in final edited form as: SAR QSAR Environ Res. 2017 Jul 13;28(6):525–539. doi: 10.1080/1062936X.2017.1343204

Table 5.

Statistics for LD50 prediction set.

Methoda n Indicator minimum
positive
score		 r2 MAEb Coverageb
LDA 566 Target Species 0.5 0.45 0.57 79
LDA 566 Target Species 0.0 0.46 0.56 94
LDA 566 MOA 0.5 0.52 0.57 71
LDA 566 MOA 0.0 0.48 0.57 95
LDA 566 Target Species-MOA 0.5 0.51 0.57 69
LDA 566 Target Species-MOA 0.0 0.47 0.58 93
HC 566 N/A N/A 0.50 0.54 94
HC 7276 N/A N/A 0.54 0.50 89
SM 566 N/A N/A 0.38 0.60 94
MED 566 N/A N/A 0.00 0.72 100
a

LDA = linear discriminant analysis method, HC = hierarchical clustering method, SM = single model method, MED = use median toxicity value from the training set

b

MAE = mean absolute error in log10(LD50 mol/kg), coverage is the percentage of chemicals predicted