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Environmental Sciences Europe

Table 1 Comparison of five different thresholds to define the domain of applicability of KOWWIN and BIOWIN5

From: The applicability domain of EPI Suite™ for screening phytotoxins for potential to contaminate source water for drinking

Model

Threshold

Value

ΔRMSE

Toxins

KOWWIN

dEmax

78.41

− 0.03

1.20

3 \(\overline{\mathrm{d}}\) E

36.04

0.09

7.57

\(2\overline{\mathrm{d}}\) E

24.02

0.13

20.81

dE95q

32.44

0.14

10.84

dEmodel

30.65

0.17

11.92

BIOWIN

dEmax

31.51

0.98

3.96

\(3\overline{\mathrm{d}}\) E

15.66

0.40

16.79

\(2\overline{\mathrm{d}}\) E

10.44

0.14

40.25

dE95q

10.53

0.14

38.93

dEmodel

9.72

0.08

45.60

  1. dEmax—maximum Euclidean distance of a member of the training set from the centroid of the training set, 3 \(\overline{d}\) E and 2 \(\overline{d}\) E—3 and 2 three times the average Euclidean distance of members of the training set from the centroid, dE95q—the 95th percentile distance of the members of the training set from the centroid, and dEmodel—the model-specific threshold identified at an inflection point of ΔRMSE (Fig. 2)
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