A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards Tetrahymena pyriformis

Table 2

Electrophilicity (𝜔, eV), energy of lowest unoccupied molecular orbital (𝐸_{𝐿𝑈𝑀𝑂}, au), 𝑙𝑜𝑔𝑃, and observed and calculated values of pIGC₅₀ for the complete set of aliphatic donor compounds with Tetrahymena pyriformis.

Molecule	𝐸LUMO	log 𝑃^∗	𝜔	pIGC50
				Observed^∗	Cal.(𝜔, log𝑃)	Cal.(𝐸LUMO, log𝑃)
Aminoalcohols
2-(methylamino)ethanol	0.1585	−0.94	0.2807	−1.820	−1.764	−1.558
4-amino-1-butanol	0.1539	−1.06	0.3282	−0.975	−0.978	−1.437
2-(ethylamino)ethanol	0.1573	−0.46	0.2830	−1.649	−1.614	−1.343
2-Propylaminoethanol	0.1584	0.07	0.2775	−1.684	−1.588	−1.189
2-amino-1-pentanol	0.1516	0.07	0.3313	−0.672	−0.669	−0.943
3-amino-2,2-dimethyl-1-propanol	0.1491	−0.79	0.3398	−0.925	−0.719	−1.166
6-amino-1-hexanol	0.1563	−0.01	0.3150	−0.958	−0.966	−1.143
2-amino-1-hexanol	0.1515	0.60	0.3312	−0.585	−0.549	−0.747
2-amino-3-methyl-1-butanol	0.1557	−0.06	0.3154	−0.585	−0.969	−1.139
2-amino-3,3-dimethyl-butanol	0.1534	0.34	0.3216	−0.718	−0.772	−0.910
2-amino-3-methyl-1-pentanol	0.1551	0.47	0.3164	−0.659	−0.831	−0.925
2-amino-4-methyl-pentanol	0.1539	0.47	0.3243	−0.619	−0.696	−0.881
2-(tert.butylamino)ethanol	0.1505	0.41	0.2929	−1.673	−1.246	−0.782
diethanolamine	0.1564	−1.43	0.2941	−1.794	−1.646	−1.662
1,3-diamino-2-hydroxy-propane	0.1543	−2.05	0.3205	−1.427	−1.336	−1.809
N-methyl diethanol amine	0.1535	−1.04	0.2656	−1.834	−2.045	−1.415
3-(methylamino)-1,2-propanediol	0.1494	−1.82	0.2969	−1.534	−1.687	−1.552
triethanolamine	0.1496	−1.00	0.2802	−1.749	−1.785	−1.260
Acetylenic alcohols
3-butyn-2-ol	0.1511	0.14	0.3720	−0.402	−0.721	−0.701
1-pentyn-3-ol	0.1498	0.67	0.3723	−1.178	−0.427	−0.418
2-pentyn-1-ol	0.1421	0.89	0.3370	−0.572	−0.323	−0.346
2-penten-4-yn-1-ol	0.1306	−0.01	0.3022	−0.555	−0.838	−0.912
1-hexyn-3-ol	0.1517	1.20	0.3634	0.657	−0.138	−0.115
1-heptyn-3-ol	0.1520	1.73	0.3615	−0.265	0.154	0.178
4-heptyn-3-ol	0.1458	1.73	0.3353	−0.034	0.141	0.139
2-octyn-1-ol	0.1448	2.48	0.3249	0.194	0.552	0.545
2-nonyn-1-ol	0.1449	3.01	0.3245	0.649	0.845	0.836
2-decyn-1-ol	0.1449	3.54	0.3242	0.985	1.138	1.127
2-tridecyn-1-ol	0.1450	5.13	0.3238	2.366	2.018	2.001
4-methyl-1-pentyn-3-ol	0.1517	1.07	0.3634	−0.027	−0.210	−0.186
4-methyl-1-heptyn-3-ol	0.1546	2.13	0.3510	0.743	0.371	0.414
2-methyl-3-buten-2-ol	0.1494	0.52	0.3114	−1.389	−1.291	−1.305
4-pentyn-1-ol	0.1450	−0.01	0.3782	−1.420	−1.696	−1.663
Unsaturated alcohols
2-methyl-3-butyn-2-ol	0.1496	0.28	0.3734	−1.311	−1.476	−1.510
trans-3-hexen-1-ol	0.1567	1.40	0.2385	−0.777	−0.621	−0.707
cis-3-hexen-1-ol	0.1494	1.40	0.2525	−0.809	−0.622	−0.565
5-hexyn-1-ol	0.1507	0.52	0.3513	−1.295	−1.293	−1.330
3-methyl-1-pentyn-3-ol	0.1468	1.07	0.3799	−1.323	−0.879	−0.792
4-hexen-1-ol	0.1559	1.40	0.2391	−0.754	−0.621	−0.691
5-hexen-1-ol	0.1564	1.40	0.2748	−0.841	−0.623	−0.701
4-pentyn-2-ol	0.1446	0.12	0.3639	−1.632	−1.597	−1.547
5-hexyn-3-ol	0.1520	0.65	0.3626	−1.404	−1.195	−1.246
3-heptyn-1-ol	0.1515	1.40	0.3024	−0.323	−0.625	−0.606
4-heptyn-2-ol	0.1473	1.18	0.3028	−0.616	−0.791	−0.710
3-octyn-1-ol	0.1522	1.93	0.2993	0.017	−0.223	−0.175
3-nonyn-1-ol	0.1527	2.46	0.2972	0.340	0.178	0.260
2-propen-1-ol	0.1506	0.17	0.3317	−1.918	−1.557	−1.622
2-buten-1-ol	0.1519	0.34	0.2736	−1.472	−1.425	−1.505
3-buten-2-ol	0.1431	0.12	0.3149	−1.053	−1.594	−1.519
cis-2-buten-1,4-diol	0.1412	−0.81	0.3241	−2.149	−2.298	−2.262
cis-2-penten-1-ol	0.1490	0.87	0.2944	−1.105	−1.025	−1.003
3-penten-2-ol	0.1464	0.65	0.2870	−1.401	−1.191	−1.138
trans-2-hexen-1-ol	0.1576	1.40	0.2322	−0.472	−0.621	−0.726
1-hexen-3-ol	0.1530	1.18	0.3153	−0.811	−0.792	−0.821
cis-2-hexen-1-ol	0.1510	1.40	0.2691	−0.777	−0.623	−0.598
trans-2-octen-1-ol	0.1577	2.45	0.2311	0.365	0.174	0.154
Amines
Propylamine	0.1586	0.47	0.3178	−0.707	−0.920	−1.002
Butylamine	0.1586	0.97	0.3168	−0.573	−0.682	−0.763
N-Methylpropylamine	0.1577	0.84	0.2729	−0.809	−0.826	−0.809
Amylamine	0.1570	1.49	0.3110	−0.485	−0.444	−0.483
N-Methylbutylamine	0.1586	1.33	0.2709	−0.678	−0.595	−0.589
Hexylamine	0.1568	2.06	0.3108	−0.220	−0.171	−0.207
Isopropylamine	0.1514	0.26	0.3423	−0.863	−0.975	−0.974
Isobutylamine	0.1501	0.73	0.3353	−0.262	−0.763	−0.725
N,N-Dimethylethylamine	0.1543	0.70	0.2383	−0.908	−0.958	−0.815
sec-Butylamine	0.1534	0.74	0.3314	−0.671	−0.765	−0.779
Isoamylamine	0.1561	1.32	0.3254	−0.577	−0.499	−0.550
1-Methylbutylamine	0.1539	1.23	0.3273	−0.685	−0.538	−0.554
1-Ethylpropylamine	0.1561	1.23	0.3153	−0.813	−0.561	−0.593
2-Methylbutylamine	0.1564	1.32	0.3226	−0.477	−0.504	−0.556
N,N-Diethylmethylamine	0.1567	0.95	0.2445	−0.756	−0.826	−0.737
tert-Butylamine	0.1462	0.40	0.3583	−0.897	−0.878	−0.813
tert-Amylamine	0.1474	1.10	0.3499	−0.698	−0.558	−0.500
1,2-Dimethylpropylamine	0.1536	1.10	0.3185	−0.709	−0.617	−0.611
Propargylamine	0.1533	−0.43	0.3450	−0.826	−1.301	−1.339
N-Methylpropargylamine	0.1514	0.08	0.3179	−0.982	−1.107	−1.061
1-Dimethylamino-2-propyne	0.1517	−0.01	0.2876	−1.145	−1.206	−1.110
1,1-Dimethylpropargylamine	0.1517	0.64	0.3342	−0.910	−0.808	−0.797
2-Methoxyethylamine	0.1574	−0.67	0.3294	−1.790	−1.445	−1.528
3-Methoxypropylamine	0.1541	−1.02	0.3305	−1.772	−1.610	−1.638
3-Ethoxypropylamine	0.1542	−0.49	0.3297	−1.703	−1.358	−1.385

*Taken from [1].