Table 5.

PM3-based descriptors and predicted toxicity of the compounds by Eq 10.

Comp. No	Str	IA	ωH	ωL	O-LogLC50	P-LogLC50	bResidual
1	38.916	0.261	3182.6	67.778	−0.838	−1.372	−0.534
2	38.796	0.281	3131.1	198.042	−0.839	−1.702	−0.863
3	38.838	0.620	3182.7	82.322	−1.601	−1.423	0.177
4	40.094	0.233	3176.2	69.425	−2.907	−2.763	0.143
5	38.838	0.269	3183.6	121.401	−1.305	−1.474	−0.169
6	40.589	0.106	3051.0	209.619	−3.214	−3.815	−0.601
7	41.273	0.057	2945.1	29.974	−3.917	−3.963	−0.046
8	42.190	0.026	3162.5	41.232	−4.696	−5.086	−0.390
9	39.734	0.111	3165.8	50.229	−2.552	−2.236	0.315
10	40.878	0.066	3078.0	122.576	−3.411	−3.835	−0.424
11	40.887	0.077	3059.8	44.269	−3.346	−3.566	−0.220
12	39.319	0.136	3183.9	100.781	−2.014	−1.935	0.078
13	40.203	0.062	3179.1	49.434	−1.818	−2.776	−0.958
14	40.878	0.188	3073.9	93.850	−4.015	−3.763	0.252
15	39.699	0.963	3065.2	63.709	−2.931	−2.457	0.473
16	40.228	0.103	3182.6	56.271	−1.089	−2.841	−1.752
17	39.420	0.244	3183.2	54.483	−0.637	−1.916	−1.279
18	39.486	0.184	3171.8	191.436	−3.549	−2.470	1.078
19	41.186	0.072	3067.9	107.791	−4.277	−4.147	0.129
20	40.693	0.150	3081.5	22.099	−2.604	−3.277	−0.673
21	39.734	0.175	3183.0	39.014	−2.860	−2.213	0.646
22	40.177	0.182	3182.4	40.669	−3.810	−2.744	1.065
23	40.861	0.164	3851.1	41.276	−3.178	−3.573	−0.395
24	39.353	0.277	3185.8	39.706	−2.583	−1.792	0.791
25	40.359	0.093	3144.0	50.603	−4.184	−2.993	1.190
26	40.968	0.107	3902.2	19.928	−2.735	−3.569	−0.834
27	40.515	0.073	3164.7	31.179	−2.758	−3.082	−0.324
28	39.354	0.145	3182.3	115.054	−2.118	−2.030	0.087
29	40.982	0.091	3172.0	35.494	−2.735	−3.654	−0.919
30	41.315	0.079	3081.0	15.268	−4.620	−3.969	0.650
31	41.098	0.260	3182.5	19.088	−4.690	−3.776	0.913
32	38.584	0.311	3176.5	507.271	−3.040	−2.571	0.469
33	38.756	0.238	3075.1	54.747	−1.520	−1.126	0.393
34	40.517	0.294	3182.3	29.091	−3.600	−3.134	0.465
35	39.794	0.111	3175.0	27.889	−3.040	−2.228	0.811
36	37.421	1.162	3187.0	169.851	0.510	−0.200	−0.710
37	40.982	0.062	3166.9	52.972	−3.870	−3.709	0.160
38	40.926	0.065	2969.0	70.581	−2.690	−3.701	−1.011
39	41.505	0.063	3070.5	87.839	−4.790	−4.451	0.338
40	40.878	0.095	3076.5	157.507	−4.270	−3.968	0.301
41	40.693	0.142	3145.7	20.095	−3.070	−3.270	−0.200
42	39.673	0.240	3164.6	30.095	−2.280	−2.125	0.154
43	41.150	0.063	3171.4	97.945	−4.740	−4.070	0.669
44	38.111	0.335	3181.9	60.492	−0.850	−0.413	0.436
45	40.277	0.122	3168.8	53.232	−2.870	−2.893	−0.023
46	36.339	4.245	3141.5	283.579	−0.060	−0.110	−0.050
47	39.735	0.142	3046.7	143.340	−2.270	−2.577	−0.307
48	40.544	0.139	3065.4	147.246	−3.470	−3.503	−0.033

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

P-LogLC₅₀, predicted toxicity (mol/l) by Eq. 10.

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.

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