Electronic Journal of Biotechnology ISSN: 0717-3458
  © 2008 by Universidad Católica de Valparaíso -- Chile
Vol. 11 No. 3, Issue of July 15, 2008
 

Table 2. Experimental toxicity (Toxexp) of para-substituted phenols, the values of the molecular descriptors used, and the estimated toxicity.


PhNo.

Substituent

Toxexp

ASMmVQt

lfDdOQg

InMrLQg

LsDMpQg

Ŷ2v-Eq(1)

Ŷ4v-Eq(2)

1

 CONH2

-0.7802

5.8981

-6.7972

-7.2253

-1.9763

-0.5751

-0.7594

2

 NHCOCH3

-0.8189

10.749

-4.1048

0.8469

-2.1507

-0.9803

-0.7707

3

 CH2CH2OH

-0.8275

8.8351

-6.3911

0.4634

-0.1705

-0.5556

-0.8074

4

 CH2CN

-0.3840

5.3722

-9.5510

-4.9193

-1.2123

0.0014

0.0383

5

 OCH3

-0.1425

6.5051

-9.6749

-1.1651

0.1627

0.0696

-0.0613

6

 CHO

0.2661

10.505

-8.8226

-3.3549

-1.6029

0.0313

0.2380

7

 COCH3

-0.0932

12.744

-9.4022

-6.6088

-1.0333

0.2385

0.0505

8

 H

-0.4310

3.4445

-8.5607

-0.5243

0.2467

-0.2833

-0.5096

9

 COC2H5

0.0557

11.289

-7.4760

0.0779

-1.1726

-0.2313

-0.0517

10

 CN

0.5161

10.441

-10.203

-3.5618

-1.1069

0.3276

0.4979

11

 F

0.0169

5.9127

-10.684

-13.455

-1.5838

0.2662

-0.1193

12

 OC2H5

0.0130

6.6356

-10.153

-2.8067

-0.2047

0.1777

0.0966

13

 NO2

1.4257

42.349

-9.1012

-11.466

-3.1947

1.2550

1.3458

14

 CH3

-0.1920

5.2303

-9.8915

-1.2311

0.1551

0.0698

-0.0376

15

 Cl

0.5447

1.5458

-11.349

-1.0827

-0.6323

0.2505

0.5941

16

 C2H5

0.2058

7.3731

-10.845

-2.1408

-0.0230

0.3544

0.3377

17

 Br

0.6806

2.5962

-11.892

-0.2017

-0.0663

0.4063

0.6814

18

 I

0.8544

3.5436

-12.465

-0.1225

0.0118

0.5649

0.8804

19

 OC4H9

0.7016

9.8871

-11.919

-6.3394

-0.1820

0.6785

0.4986

20

 CH(CH3)2

0.4732

9.3579

-12.076

-3.3635

0.6969

0.6932

0.4623

21

 COC6H5

1.0237

8.4519

-13.467

-10.680

-1.5542

0.9610

1.0857

22

 C3H7

0.6350

9.4953

-11.501

-3.7447

-0.0624

0.5738

0.5123

23

 N=NC6H5

1.6547

17.488

-16.636

-7.9952

1.2302

1.9765

1.6816

24

 C6H5

1.3828

18.703

-13.846

-5.8290

-0.0576

1.4174

1.4308

25

 C(CH3)3

0.9126

11.508

-13.250

-6.9593

-0.3020

1.0256

0.9817

26

 OC6H5

1.3550

63.333

-5.8276

0.9003

-1.4657

1.3136

1.3860

27

 CH2CH(CH3)2

0.9797

13.905

-11.009

0.0942

0.2733

0.6285

0.6922

28

 c-C5H9

1.2916

16.560

-13.599

-4.3256

-0.2702

1.2857

1.4682

29

 CH2C6H5

1.1946

66.575

-5.5776

0.2146

-1.1809

1.3780

1.2644

30

 CH2C(CH3)3

1.2326

19.628

-10.686

0.1528

-0.2727

0.7677

0.9795


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