Table 1.

The CAS number, name, experimental −log IGC₅₀ values, predicted −log IGC₅₀ values and their corresponding residual for the three groups of compounds.

No.	CAS	Name	Experimental −log IGC50	Predicted −log IGC50
				MLR	Residual	RBFNN	Residual	Set
Group 1. Compounds with the functional group −NO2.
1 *	619-25-0	3-Nitrobenzyl alcohol	−0.22	0.58	0.80	0.01	0.23	T
2	91-23-6	2-Nitroanisole	−0.07	0.22	0.29	0.00	0.07	A
3	99-09-2	3-Nitroaniline	0.03	0.46	0.43	0.34	0.31	B
4	88-74-4	2-Nitroaniline	0.08	0.43	0.35	0.35	0.27	C
5	99-61-6	3-Nitrobenzaldehyde	0.11	0.27	0.16	0.16	0.05	D
6 *	98-95-3	Nitrobenzene	0.14	0.31	0.17	−0.10	−0.24	T
7	552-89-6	2-Nitrobenzaldehyde	0.17	0.25	0.08	0.19	0.02	A
8	555-16-8	4-Nitrobenzaldehyde	0.2	0.38	0.18	0.16	−0.04	B
9	88-72-2	2-Nitrotoluene	0.26	0.48	0.22	0.32	0.06	C
10	704-13-2	3-Hydroxy-4-nitrobenzaldehyde	0.27	0.57	0.30	0.39	0.12	D
11 *	121-89-1	30-Nitroacetophenone	0.32	0.47	0.15	−0.02	−0.34	T
12	42454-06-8	5-Hydroxy-2-nitrobenzaldehyde	0.33	0.54	0.21	0.42	0.09	A
13	89-62-3	4-Methyl-2-nitroaniline	0.37	0.62	0.25	0.55	0.18	B
14	619-50-1	Methyl-4-nitrobenzoate	0.39	0.70	0.31	0.46	0.07	C
15	99-08-1	3-Nitrotoluene	0.42	0.53	0.11	0.43	0.01	D
16 *	5292-45-5	Dimethyl nitroterephthalate	0.43	1.51	1.08	0.09	−0.34	T
17	619-24-9	3-Nitrobenzonitrile	0.45	0.70	0.25	0.67	0.22	A
18	554-84-7	3-Nitrophenol	0.51	0.58	0.07	0.49	−0.02	B
19	83-41-0	1,2-Dimethyl-3-nitrobenzene	0.56	0.67	0.11	0.66	0.10	C
20	119-33-5	4-Methyl-2-nitrophenol	0.57	0.63	0.06	0.62	0.05	D
21 *	99-51-4	1,2-Dimethyl-4-nitrobenzene	0.59	0.74	0.15	0.31	−0.28	T
22	700-38-9	5-Methyl-2-nitrophenol	0.59	0.78	0.19	0.76	0.17	A
23	4920-77-8	3-Methyl-2-nitrophenol	0.61	0.64	0.03	0.51	−0.10	B
24	3011-34-5	4-Hydroxy-3-nitrobenzaldehyde	0.61	0.47	−0.14	0.45	−0.16	C
25	99-99-0	4-Nitrotoluene	0.65	0.54	−0.11	0.52	−0.13	D
26 *	5428-54-6	2-Methyl-5-nitrophenol	0.66	0.84	0.18	0.60	−0.06	T
27	601-89-8	2-Nitroresorcinol	0.66	0.63	−0.03	0.55	−0.11	A
28	88-75-5	2-Nitrophenol	0.67	0.43	−0.24	0.32	−0.35	B
29	99-77-4	Ethyl-4-nitrobenzoate	0.7	0.76	0.06	0.67	−0.03	C
30	555-03-3	3-Nitroanisole	0.71	0.66	−0.05	0.48	−0.23	D
31 *	97-02-9	2,4-Dinitroaniline	0.72	1.33	0.61	0.97	0.25	T
32	616-86-4	4-Ethoxy-2-nitroaniline	0.76	1.09	0.33	0.84	0.08	A
33	99-65-0	1,3-Dinitrobenzene	0.76	1.07	0.31	0.94	0.18	B
34	100-29-8	4-Nitrophenetole	0.83	0.98	0.15	0.84	0.01	C
35	573-56-8	2,6-Dinitrophenol	0.83	1.25	0.42	1.30	0.47	D
36 *	606-22-4	2,6-Dinitroaniline	0.84	1.30	0.46	0.80	−0.04	T
37	603-71-4	1,3,5-Trimethyl-2-nitrobenzene	0.86	0.92	0.06	0.73	−0.13	A
38	121-14-2	2,4-Dinitrotoluene	0.87	1.30	0.43	1.07	0.20	B
39	329-71-5	2,5-Dinitrophenol	1.04	1.50	0.46	0.94	−0.10	C
40	528-29-0	1,2-Dinitrobenzene	1.25	1.06	−0.19	0.89	−0.36	D
41 *	100-25-4	1,4-Dinitrobenzene	1.3	1.23	−0.07	1.33	0.03	T
42	86-00-0	2-Nitrobiphenyl	1.3	1.20	−0.10	1.03	−0.27	A
43	620-88-2	4-Nitrophenyl phenyl ether	1.58	1.71	0.13	1.59	0.01	B
44	69212-31-3	2-(Benzylthio)-3-nitropyridine	1.72	1.98	0.26	1.71	−0.01	C
45	534-52-1	4,6-Dinitro-2-methylphenol	1.73	1.61	−0.12	1.70	−0.03	D
46 *	4097-49-8	4-(tert)-Butyl-2,6-dinitrophenol	1.8	2.00	0.20	1.71	−0.09	T
Group 2. Compounds with the functional group −X.
1 *	348-54-9	2-Fluoroaniline	−0.37	-0.20	0.17	−0.17	0.20	T
2	95-51-2	2-Chloroaniline	−0.17	0.03	0.20	−0.04	0.13	A
3	108-90-7	Chlorobenzene	−0.13	0.11	0.24	0.05	0.18	B
4	372-19-0	3-Fluoroaniline	−0.1	−0.27	−0.17	−0.23	−0.13	C
5	371-41-5	4-Fluorophenol	0.02	−0.12	−0.14	−0.14	−0.16	D
6 *	106-47-8	4-Chloroaniline	0.05	−0.01	−0.06	0.06	0.01	T
7	100-44-7	Benzyl chloride	0.06	0.31	0.25	0.24	0.18	A
8	108-86-1	Bromobenzene	0.08	0.18	0.10	0.15	0.07	B
9	18982-54-2	2-Bromobenzyl alcohol	0.1	0.32	0.22	0.24	0.14	C
10	95-88-5	4-Chlororesorcinol	0.13	0.50	0.37	0.48	0.35	D
11 *	156-41-2	2-(4-Chlorophenyl)-ethylamine	0.14	0.43	0.29	0.46	0.32	T
12	873-63-2	3-Chlorobenzyl alcohol	0.15	0.56	0.41	0.55	0.40	A
13	104-86-9	4-Chlorobenzylamine	0.16	0.28	0.12	0.27	0.11	B
14	615-65-6	2-Chloro-4-methylaniline	0.18	0.46	0.28	0.41	0.23	C
15	367-12-4	2-Fluorophenol	0.19	0.17	−0.02	0.09	−0.10	D
16 *	108-42-9	3-Chloroaniline	0.22	−0.07	−0.29	0.04	−0.18	T
17	873-76-7	4-Chlorobenzyl alcohol	0.25	0.33	0.08	0.26	0.01	A
18	1875-88-3	4-Chlorophenethyl alcohol	0.32	0.48	0.16	0.43	0.11	B
19	95-56-7	2-Bromophenol	0.33	0.50	0.17	0.45	0.12	C
20	95-69-2	4-Chloro-2-methylaniline	0.35	0.45	0.10	0.39	0.04	D
21 *	615-43-0	2-Iodoaniline	0.35	0.40	0.05	0.48	0.13	T
22	591-50-4	Iodobenzene	0.36	0.30	−0.06	0.32	−0.04	A
23	87-60-5	3-Chloro-2-methylaniline	0.38	0.35	−0.03	0.30	−0.08	B
24	95-74-9	3-Chloro-4-methylaniline	0.39	0.39	0.00	0.38	−0.01	C
25	104-88-1	4-Chlorobenzaldehyde	0.4	0.48	0.08	0.41	0.01	D
26 *	103-63-9	(2-Bromoethyl)-benzene	0.42	0.51	0.09	0.65	0.23	T
27	5922-60-1	2-Amino-5-chlorobenzonitrile	0.44	0.28	−0.16	0.22	−0.22	A
28	106-38-7	4-Bromotoluene	0.47	0.48	0.01	0.42	−0.05	B
29	95-79-4	5-Chloro-2-methylaniline	0.5	0.44	−0.06	0.40	−0.10	C
30	95-50-1	1,2-Dichlorobenzene	0.53	0.53	0.00	0.49	−0.04	D
31 *	106-48-9	4-Chlorophenol	0.54	0.06	−0.48	0.27	−0.27	T
32	615-74-7	2-Chloro-5-methylphenol	0.54	0.59	0.05	0.59	0.05	A
33	554-00-7	2,4-Dichloroaniline	0.56	0.49	−0.07	0.44	−0.12	B
34	95-82-9	2,5-Dichloroaniline	0.58	0.36	−0.22	0.29	−0.29	C
35	7120-43-6	5-Chloro-2-hydroxybenzamide	0.59	0.39	−0.20	0.43	−0.16	D
36 *	623-12-1	4-Chloroanisole	0.6	0.27	−0.33	0.36	−0.24	T
37	6627-55-0	2-Bromo-4-methylphenol	0.6	0.96	0.36	0.84	0.24	A
38	16532-79-9	4-Bromophenyl acetonitrile	0.6	0.66	0.06	0.63	0.03	B
39	2973-76-4	5-Bromovanillin	0.62	0.85	0.23	0.87	0.25	C
40	626-01-7	3-Iodoaniline	0.65	0.40	−0.25	0.35	−0.30	D
41 *	140-53-4	4-Chlorobenzyl cyanide	0.66	0.57	−0.09	0.72	0.06	T
42	1585-07-5	1-Bromo-4-ethylbenzene	0.67	0.92	0.25	0.94	0.27	A
43	106-37-6	1,4-Dibromobenzene	0.68	0.61	−0.07	0.58	−0.10	B
44	106-41-2	4-Bromophenol	0.68	0.48	−0.20	0.42	−0.26	C
45	1124-04-5	2-Chloro-4,5-dimethylphenol	0.69	0.90	0.21	0.83	0.14	D
46 *	1570-64-5	4-Chloro-2-methylphenol	0.7	0.54	−0.16	0.52	−0.18	T
47	626-43-7	3,5-Dichloroaniline	0.71	0.52	−0.19	0.49	−0.22	A
48	65262-96-6	3-Chloro-5-methoxyphenol	0.76	0.54	−0.22	0.49	−0.27	B
49	59-50-7	4-Chloro-3-methylphenol	0.8	0.49	−0.31	0.49	−0.31	C
50	2905-69-3	Methyl-2,5-dichlorobenzoate	0.81	1.13	0.32	1.13	0.32	D
51 *	14548-45-9	4-Bromophenyl-3-pyridyl ketone	0.82	1.25	0.43	1.20	0.38	T
52	540-38-5	4-Iodophenol	0.85	0.59	−0.26	0.56	−0.29	A
53	108-43-0	3-Chlorophenol	0.87	0.43	−0.44	0.37	−0.50	B
54	108-70-3	1,3,5-Trichlorobenzene	0.87	1.13	0.26	1.14	0.27	C
55	120-83-2	2,4-Dichlorophenol	1.04	0.89	−0.15	0.95	−0.09	D
56 *	874-42-0	2,4-Dichlorobenzaldehyde	1.04	0.97	−0.07	1.08	0.04	T
57	95-75-0	3,4-Dichlorotoluene	1.07	1.02	−0.05	0.95	−0.12	A
58	120-82-1	1,2,4-Trichlorobenzene	1.08	1.10	0.02	1.16	0.08	B
59	14143-32-9	4-Chloro-3-ethylphenol	1.08	0.70	−0.38	0.74	−0.34	C
60	2374-05-2	4-Bromo-2,6-dimethylphenol	1.16	1.04	−0.12	0.95	−0.21	D
61 *	1689-84-5	3,5-Dibromo-4-hydroxybenzonitrile	1.16	1.54	0.38	1.29	0.13	T
62	88-04-0	4-Chloro-3,5-dimethylphenol	1.2	0.70	−0.50	0.74	−0.46	A
63	90-90-4	4-Bromobenzophenone	1.26	1.37	0.11	1.36	0.10	B
64	7530-27-0	4-Bromo-6-chloro-2-cresol	1.28	1.37	0.09	1.34	0.06	C
65	636-30-6	2,4,5-Trichloroaniline	1.3	1.18	−0.12	1.31	0.01	D
66 *	5798-75-4	Ethyl-4-bromobenzoate	1.33	1.16	−0.17	1.23	−0.10	T
67	13608-87-2	20,30,40-Trichloroacetophenone	1.34	1.44	0.10	1.31	−0.03	A
68	615-58-7	2,4-Dibromophenol	1.4	1.07	−0.33	1.15	−0.25	B
69	88-06-2	2,4,6-Trichlorophenol	1.41	1.62	0.21	1.47	0.06	C
70	134-85-0	4-Chlorobenzophenone	1.5	1.30	−0.20	1.34	−0.16	D
71 *	1016-78-0	3-Chlorobenzophenone	1.55	1.27	−0.28	1.20	−0.35	T
72	90-60-8	3,5-Dichlorosalicylaldehyde	1.55	1.49	−0.06	1.52	−0.03	A
73	591-35-5	3,5-Dichlorophenol	1.56	1.28	−0.28	1.22	−0.34	B
74	90-59-5	3,5-Dibromosalicylaldehyde	1.65	1.55	−0.10	1.61	−0.04	C
75	456-47-3	3-Fluorobenzyl alcohol	−0.39	−0.05	0.34	−0.09	0.30	D
Group 3. Compounds with both −NO2 and −X.
1 *	89-59-8	4-Chloro-2-nitrotoluene	0.43	1.08	0.65	0.75	0.32	T
2	585-79-5	1-Bromo-3-nitrobenzene	0.53	0.48	−0.05	0.54	0.01	A
3	7149-70-4	2-Bromo-5-nitrotoluene	0.68	0.99	0.31	1.09	0.41	B
4	100-14-1	4-Nitrobenzyl chloride	0.68	0.70	0.02	0.71	0.03	C
5	610-78-6	4-Chloro-3-nitrophenol	0.73	1.08	0.35	1.03	0.30	D
6 *	7147-89-9	4-Chloro-6-nitro-3-cresol	0.73	1.20	0.47	1.12	0.39	T
7	364-74-9	2,5-Difluoronitrobenzene	0.75	0.66	−0.09	0.85	0.10	A
8	6361-21-3	2-Chloro-5-nitrobenzaldehyde	0.75	0.86	0.11	0.75	0.00	B
9	83-42-1	2-Chloro-6-nitrotoluene	0.75	0.55	−0.20	0.53	−0.22	C
10	88-73-3	1-Chloro-2-nitrobenzene	0.75	0.69	−0.06	0.72	−0.03	D
11 *	121-73-3	1-Chloro-3-nitrobenzene	0.8	0.69	−0.11	0.83	0.03	T
12	87-65-0	2,6-Dichlorophenol	0.82	0.83	0.01	0.81	−0.01	A
13	121-87-9	2-Chloro-4-nitroaniline	0.82	0.79	−0.03	0.77	−0.05	B
14	577-19-5	1-Bromo-2-nitrobenzene	0.99	0.71	−0.28	0.80	−0.19	C
15	2973-19-5	2-Chloromethyl-4-nitrophenol	1.03	1.03	0.00	1.00	−0.03	D
16 *	78056-39-0	4,5-Difluoro-2-nitroaniline	1.06	1.13	0.07	0.86	−0.20	T
17	350-30-1	3-Chloro-4-fluoronitrobenzene	1.07	0.86	−0.21	0.93	−0.14	A
18	42087-80-9	Methyl-4-chloro-2-nitrobenzoate	1.09	1.25	0.16	1.30	0.21	B
19	611-06-3	2,4-Dichloronitrobenzene	1.12	1.23	0.11	1.27	0.15	C
20	51-28-5	2,4-Dinitrophenol	1.13	1.17	0.04	1.12	−0.01	D
21 *	3209-22-1	2,3-Dichloronitrobenzene	1.13	0.83	−0.30	1.04	−0.09	T
22	3819-88-3	1-Fluoro-3-iodo-5-nitrobenzene	1.16	0.90	−0.26	0.97	−0.19	A
23	618-62-2	3,5-Dichloronitrobenzene	1.16	0.96	−0.20	1.08	−0.08	B
24	89-61-2	2.5-Dichloronitrobenzene	1.18	1.19	0.01	1.24	0.06	C
25	99-54-7	3,4-Dichloronitrobenzene	1.24	0.87	−0.37	0.92	−0.32	D
26 *	2683-43-4	2,4-Dichloro-6-nitroaniline	1.26	1.28	0.02	1.14	−0.12	T
27	3460-18-2	2,5-Dibromonitrobenzene	1.27	1.27	0.00	1.31	0.04	A
28	827-23-6	2,4-Dibromo-6-nitroaniline	1.37	1.40	0.03	1.45	0.08	B
29	6641-64-1	4,5-Dichloro-2-nitroaniline	1.62	1.31	−0.31	1.38	−0.24	C
30	609-89-2	2,4-Chloro-6-nitrophenol	1.63	1.46	−0.17	1.50	−0.13	D
31 *	305-85-1	2,6-Iodo-4-nitrophenol	1.66	1.40	−0.26	1.47	−0.19	T
32	3531-19-9	6-Chloro-2,4-dinitroaniline	1.71	1.53	−0.18	1.64	−0.07	A
33	1817-73-8	2-Bromo-4,6-dinitroaniline	1.75	1.63	−0.12	1.73	−0.02	B
34	97-00-7	1-Chloro-2,4-dinitrobenzene	1.81	1.82	0.01	1.88	0.07	C
35	709-49-9	2,4-Dinitro-1-iodobenzene	2.12	1.78	−0.34	2.02	−0.10	D
36 *	70-34-8	2,4-Dinitro-1-fluorobenzene	2.16	1.67	−0.49	0.67	−1.49	T
37	350-46-9	1-Fluoro-4-nitrobenzene	0.1	0.21	0.11	0.32	0.22	A
38	1493-27-2	1-Fluoro-2-nitrobenzene	0.23	-0.07	−0.30	0.23	0.00	B
39	100-00-5	1-Chloro-4-nitrobenzene	0.33	0.46	0.13	0.51	0.18	C

* represents the compound in the test set.