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| 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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