Table 2.

DFT/B3LYP-based descriptors and predicted toxicity of the compounds by Eq 7.

Comp. No	Str	IA	ωH	ωL	O-LogLC50	P-LogLC50	bResidual
1	38.902	0.263	3774.1	114.565	−0.838	−0.788	0.049
2	38.782	0.296	3171.2	106.871	−0.839	−1.184	−0.345
3	38.823	0.623	3755.3	110.929	−1.601	−1.423	0.177
4	40.055	0.224	3186.1	111.732	−2.907	−3.215	−0.308
5	38.823	0.256	3742.2	102.240	−1.305	−1.394	−0.089
6	40.544	0.114	3189.9	107.486	−3.214	−3.386	−0.172
7	41.227	0.057	3167.6	73.008	−3.917	−3.826	0.090
8	42.176	0.029	3753.8	36.841	−4.696	−4.399	0.296
9	39.720	0.116	3242.6	51.096	−2.552	−2.496	0.055
10	40.845	0.062	3224.5	135.387	−3.411	−4.086	−0.675
11	40.845	0.071	3188.4	80.855	−3.346	−3.727	−0.381
12	39.305	0.125	3762.3	65.570	−2.014	−1.984	0.029
13	40.189	0.067	3759.7	25.457	−1.818	−1.764	0.053
14	40.845	0.188	3229.6	101.569	−4.015	−4.039	−0.024
15	39.657	0.968	3196.7	118.164	−2.931	−2.813	0.117
16	40.214	0.103	3739.4	46.314	−1.089	−2.042	−0.953
17	39.406	0.244	3754.1	84.761	−0.637	−1.175	−0.538
18	39.472	0.184	3204.8	11.093	−3.549	−2.855	0.693
19	41.155	0.070	3674.9	144.475	−4.277	−3.677	0.599
20	40.680	0.150	3772.8	49.425	−2.604	−2.497	0.107
21	39.720	0.137	3163.5	44.404	−2.860	−2.051	0.809
22	40.163	0.179	3175.7	35.795	−3.810	−3.023	0.786
23a	40.847	0.159	3680.2	−46.051a	−3.178	−2.194	0.983
24	39.339	0.279	3175.9	38.760	−2.583	−2.148	0.434
25	40.359	0.084	3242.2	80.663	−4.184	−3.443	0.740
26	40.968	0.107	3755.0	47.032	−2.735	−2.847	−0.112
27	40.502	0.071	3782.8	44.232	−2.758	−2.050	0.707
28	39.340	0.145	3111.9	61.752	−2.118	−2.470	−0.352
29	40.968	0.101	3772.7	38.393	−2.735	−2.820	−0.085
30a	41.301	0.080	3217.2	18.694	−4.620	−4.587	0.032
31	41.085	0.269	3099.9	28.820	−4.690	−4.511	0.178
32	38.570	0.314	3306.7	608.797	−3.040	−2.520	0.519
33	38.741	0.236	3126.8	47.891	−1.520	−1.697	−0.177
34	40.503	0.304	3102.1	40.606	−3.600	−3.850	−0.250
35	39.780	0.115	3136.5	85.249	−3.040	−2.767	0.272
36	37.406	1.144	3744.7	264.649	0.510	−0.345	−0.855
37	40.968	0.073	3232.8	63.657	−3.870	−3.794	0.075
38	40.885	0.062	3767.0	−61.022a	−2.690	−2.609	0.080
39	41.469	0.060	3238.4	95.552	−4.790	−4.697	0.092
40	40.845	0.093	3238.5	167.828	−4.270	−4.214	0.055
41	40.680	0.150	3222.7	60.164	−3.070	−3.432	−0.362
42	39.659	0.236	3739.2	76.473	−2.280	−1.648	0.631
43	41.119	0.060	3217.4	5.630	−4.740	−4.405	0.334
44	38.096	0.336	3161.1	−57.828a	−0.850	−0.875	−0.025
45	40.263	0.122	3222.8	61.969	−2.870	−2.961	−0.091
46	36.324	4.240	3763.7	323.726	−0.060	0.403	0.463
47	39.721	0.142	3738.8	160.354	−2.270	−2.174	0.095
48	40.498	0.127	3251.8	172.065	−3.470	−3.556	−0.086

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

P-LogLC₅₀, predicted toxicity (mol/l) by Eq. 7.

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 7.

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