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Table 2 Performance metrics for air toxins dataset

From: An ensemble model of QSAR tools for regulatory risk assessment

Model

Accuracy (%)

SN (%)

SP (%)

BA (%)

PPV (%)

NPV (%)

Kappa (\(\kappa\))

Toxtree

75.56

68.18

79.51

73.85

64.10

82.32

0.47

Lazar

75.24

74.55

75.61

75.08

62.12

84.70

0.48

Danish QSAR

74.29

80.91

70.73

75.82

59.73

87.35

0.48

OECD toolbox

76.19

69.09

80.00

74.55

64.96

82.83

0.48

Bayes ensemble

(Cut-off = 0.4)

83.81

70.00

91.22

80.61

81.05

85.00

0.63

Bayes ensemble

(Cut-off = 0.5)

83.81

70.00

91.22

80.61

81.05

85.00

0.63

Bayes ensemble

(Cut-off = 0.6)

82.22

65.45

91.22

78.34

80.00

83.11

0.59