Nr

Set

n

Total

Clear

2var

R2_previous_reported

R2_pred

R2_est

v

1

23151_

16

289206

93362

 

0.985 (4, n = 13)

0.741 (4, n = 16)

0.997

0.995

3

2

23158

40

324181

99125

 

0.8 (5)

0.951

0.945

2

3

36638_

16

335657

105319

 

0.967 (?)

0.994

0.991

3

4

41521_

8

350233

86407

 

0.985 (5)

0.913 (3)

0.999

0.998

2

5

IChr10_

10

324388

103237

 

0.9 (2)

0.999

0.999

2

6

MR10_

10

324400

102354

 

0.95 (2)

0.997

0.995

2

7

Ta395_

15

319867

102608

 

0.87 (2, n = 13)

0.977

0.961

2

8

Tox395_

14

319827

103411

 

0.8 (2, n = 13)

0.957

0.934

2

9

Triazines_

30

298462

74467

58694

0.97 (3)

0.951

0.975

0.983

0.989

0.946

0.971

0.976

0.985

1

2

3

4

10

23167

31

305164

95123

 

0.366 (1, n = 31)

0.861 (4, n = 31)

0.93 (3, n = 27)

0.724

0.862

0.939

0.697

0.842

0.924

1

2

3

11

23159

23159e

18

8

301889

302983

101257

 

0.388 (1, n = 18)

0.839 (3, n = 18)

0.755

0.982

0.899 (8)

0.968 (8)

0.684

0.974

0.758

0.898

1

2

1

2

12

Dipeptides

58

293236

93310

85533

0.782 (2)

0.85

0.879

0.904

0.925

0.836

0.867

0.883

0.910

2

3

4

5

13

22583_

57

296965

95277

84408

0.888 (5, n = 37)

0.885 (5, n = 20)

0.883 (5, n = 57)

0.783

0.835

0.9

0.918

0.766

0.809

0.884

0.9

2

3

4

5

14

23110_

69

332064

83793

70915

0.898 (5, n = 44)

0.918 (5, n = 25)

0.900 (5, n = 69)

0.683

0.871

0.904

0.923

0.936

0.666

0.859

0.890

0.913

0.928

1

2

3

4

5

15

PCB_rrt

209

297938

99806

 

 

0.984

0.997

0.984

0.997

1

2

16

PCB_lkow

206

297938

100828

 

 

0.873

0.890

0.917

0.870

0.885

0.909

1

2

4

17

PCB_rrf

209

297926

98434

 

 

0.628

0.693

0.737

0.619

0.682

0.717

1

2

4

18

40846_1

40

-

-

70943

 

0.628

0.806

0.918

0.606

0.789

0.891

1

2

4

19

40846_2

40

-

-

70954

 

0.551

0.785

0.904

0.516

0.756

0.88

1

2

4

20

40846_4

40

-

-

70943

 

0.556

0.752

0.92

0.523

0.728

0.903

1

2

4

21

26449

25

-

-

48193

 

0.961

0.99

0.998

0.954

0.988

0.997

1

2

4

22

RRC_lbr

30

-

98604

86409

 

 

 

 

23

RRC_lkow

30

-

-

86388

 

 

 

 

24

RRC_pka

30

-

-

86373