Table 3.

HF-based descriptors and predicted toxicity of the compounds by Eq 8.

Comp. No	Str	IA	ωH	ωL	O-LogLC50	P-LogLC50	bResidual
1	38.862	0.229	4036.5	119.378	−0.838	−0.930	−0.092
2	38.782	0.298	3335.0	116.641	−0.839	−1.828	−0.989
3	38.823	0.625	4030.4	110.442	−1.601	−1.021	0.579
4	40.055	0.223	3408.6	108.918	−2.907	−3.128	−0.221
5	38.823	0.258	4019.2	109.284	−1.305	−0.898	0.406
6	40.544	0.110	3412.8	102.260	−3.214	−3.622	−0.408
7	41.227	0.055	3392.0	76.661	−3.917	−4.350	−0.433
8	42.176	0.029	4039.8	39.720	−4.696	−4.441	0.254
9	39.720	0.171	3442.8	73.673	−2.552	−2.602	−0.050
10	40.845	0.062	3409.3	152.827	−3.411	−4.063	−0.652
11	40.845	0.068	3407.3	78.833	−3.346	−3.904	−0.558
12	39.305	0.128	4134.1	79.521	−2.014	−1.172	0.841
13	40.189	0.067	4031.9	30.933	−1.818	−2.188	−0.370
14	40.845	0.191	3415.0	112.760	−4.015	−4.014	0.000
15	39.657	0.965	3417.5	114.598	−2.931	−2.951	−0.020
16	40.214	0.104	4013.3	49.077	−1.089	−2.296	−1.207
17	39.406	0.247	4029.9	86.093	−0.637	−1.490	−0.853
18a	39.472	0.186	3385.2	−39.526a	−3.549	−2.154	1.394
19	41.155	0.071	4039.2	137.736	−4.277	−3.515	0.762
20	40.680	0.154	4044.1	46.404	−2.604	−2.796	−0.192
21	39.720	0.140	3317.3	40.210	−2.860	−2.690	0.169
22	40.163	0.181	3331.4	49.892	−3.810	−3.211	0.598
23a	40.847	0.160	3980.7	−60.874a	−3.178	−2.837	0.340
24	39.339	0.280	3331.4	64.207	−2.583	−2.343	0.239
25	40.359	0.084	3418.0	85.160	−4.184	−3.357	0.826
26	40.968	0.110	4110.3	41.233	−2.735	−3.004	−0.269
27	40.502	0.114	3975.3	53.356	−2.758	−2.689	0.068
28	39.340	0.146	3262.9	52.717	−2.118	−2.364	−0.246
29	40.968	0.103	4045.4	32.456	−2.735	−3.071	−0.336
30a	41.301	0.081	3400.4	−3.077a	−4.620	−4.254	0.365
31	41.085	0.259	3248.3	24.087	−4.690	−4.345	0.344
32	38.570	0.315	3514.0	651.847	−3.040	−2.536	0.504
33	38.741	0.234	3293.5	103.901	−1.520	−1.787	−0.267
34	40.503	0.284	3251.9	38.393	−3.600	−3.720	−0.120
35	39.780	0.117	3290.4	77.601	−3.040	−2.870	0.169
36	37.406	1.147	4021.2	266.514	0.510	0.036	−0.473
37	40.968	0.073	3407.1	59.104	−3.870	−4.002	0.132
38	40.885	0.061	4038.1	78.853	−2.690	−3.075	−0.385
39	41.469	0.061	3416.5	106.258	−4.790	−4.659	0.131
40	40.845	0.093	3422.3	187.518	−4.270	−4.134	0.135
41	40.680	0.141	3402.2	39.039	−3.070	−3.662	−0.592
42	39.659	0.236	4013.5	80.456	−2.280	−1.783	0.496
43	41.119	0.059	3401.6	36.388	−4.740	−4.125	0.614
44	38.096	0.342	3313.3	58.043	−0.850	−0.964	−0.114
45	40.263	0.124	3406.3	53.685	−2.870	−3.208	−0.338
46	36.324	4.417	4035.2	311.330	−0.060	−0.023	0.036
47	39.721	0.143	4015.3	168.667	−2.270	−2.013	0.256
48	40.498	0.123	3465.5	181.294	−3.470	−3.677	−0.207

O-LogLC₅₀, observed toxicity (mol/l) taken from Ref. 12.

P-LogLC₅₀, predicted toxicity (mol/l) by Eq. 8.

S_tr, translational entropy (at 300 K).

I_A, principal moment of inertia A.

ω_H, is the highest vibrational wavenumber and ω_L, is the lowest vibrational wavenumber.

^aData points not included in the deriving equation 8.

^bResidual is the differences between O-LogLC₅₀ and P-LogLC₅₀ values.