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Table 5 Classification with the CAESAR model.

From: Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish

Training set

Observed logBCF

First validation set

Observed logBCF

Second validation set

Observed logBCF

327 comp.

nB

B

vB

81 comp.

nB

B

vB

119 comp.

nB

B

vB

Predicted logBCF

nB

82.46

(270)

3.38

(11)

0.31

(1)

Predicted logBCF

nB

90.00

(72)

3.75

(3)

0.00

(0)

Predicted logBCF

nB

88.24

(105)

4.20

(5)

0.84

(1)

 

B

1.54

(5)

2.15

(7)

0.92

(3)

 

B

0.00

(0)

1.25

(2)

1.25

(1)

 

B

0.84

(1)

1.68

(2)

2.52

(3)

 

vB

0.62

(2)

1.23

(4)

7.38

(24)

 

vB

1.25

(1)

0.00

(0)

2.50

(2)

 

vB

0.00

(0)

0.84

(1)

0.84

(1)

  1. Three sets are reported: training, first validation and second validation set. The percentage of the total of compounds predicted is given without considering those outside the applicability domain. In brackets, the number of compounds for each class. The total number of compounds is also reported.