Table 1. Statistical characteristics of acute toxicity models.

Descriptor

Training set

Test set

n

Q2

ssv

n

R2

s

1

DPSA2

5957

0.500

0.48

1504

0.513

0.45

2

PPSA2

5984

0.499

0.49

1506

0.504

0.47

3

FPSA2

5919

0.500

0.49

1504

0.509

0.47

4

V

5941

0.484

0.49

1504

0.496

0.47

5

PPSA1

5939

0.496

0.49

1502

0.498

0.48

6

WPSA3

5899

0.484

0.49

1502

0.506

0.47

7

Volume

5961

0.477

0.49

1518

0.497

0.46

8

MolVolume

5954

0.476

0.49

1517

0.496

0.46

 

Note. n – number of compounds; R2 – linear correlation coefficient; s – standard deviation; Q2–leave-one-out linear correlation coefficient; scv - leave-one-out standard deviation; DPSA2=PPSA2–PNSA2, PPSA2 – partial positive surface area weighted on the basis of the total charge; PNSA2 – partial negative surface area weighted on the basis of the total charge; FPSA2=PPSA2/Atotal, Atotal - total molecular surface area; V – molecular volume represents the water-excluded volume; PPSA1 – partial positive surface area; WPSA3=PPSA3*Atotal/1000, PPSA3 - partial positive surface area weighted on the basis of atomic charges; Volume, MolVolume–molecular volumes