Organic Chemistry International

Research Article

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

Table 3

Regression models for different groups of aliphatic compounds for estimating their toxicity towards Tetrahymena pyriformis.


Molecules	Regression equation		RSS

Aliphatic electron acceptors

Diols ()	pIGC₅₀ = 0.806 log P − 1.469	0.9757	0.2091	363.2252
	pIGC₅₀ = −80.678 + 34.753	0.6052	1.9596	21.5274
	pIGC₅₀ = 38.415 − 7.229	0.1011	0.2055	0.1729
	pIGC₅₀ = −2.978 + 0.807 log P − 1.016	0.9759	0.2080	365.3740
	pIGC₅₀ = 20.131 + 0.962 log P − 10.503	0.9852	0.1289	599.4980

Halogenated alcohols ()	pIGC₅₀ = 0.778 log P − 1.373	0.9178	0.4210	101.4897
	pIGC₅₀ = −23.659 + 10.792	0.7370	1.1830	29.0317
	pIGC₅₀ = −0.029 − 0.533	0.1111	4.4060	6.1491
	pIGC₅₀ = −27.966 + 0.830 log P + 2.417	0.9550	0.2541	213.5748
	pIGC₅₀ = −8.156 + 0.577 log P + 2.748	0.9228	0.4234	120.5311

Saturated alcohols ()	pIGC₅₀ = 0.774 log P − 2.003	0.9800	0.9471	1521.011
	pIGC₅₀ = −49.100 + 21.403	0.7054	10.1754	75.2526
	pIGC₅₀ = 97.442 − 15.262	0.0739	4.4639	3.4738
	pIGC₅₀ = 20.518 + 0.761 log P − 5.102	0.9844	0.7404	1962.6124
	pIGC₅₀ = 3.362 + 0.814 log P − 3.578	0.9808	0.9074	1590.1020

Carboxylic acids ()	pIGC₅₀ = 0.286 log P − 0.701	0.9157	0.2974	294.4822
	pIGC₅₀ = −12.760 + 5.996	0.7401	0.7487	77.8974
	pIGC₅₀ = 7.017 − 1.256	0.0150	0.1948	1.4109
	pIGC₅₀ = −0.122 + 0.286 log P − 0.683	0.9157	0.2974	294.5405
	pIGC₅₀ = −0.788 + 0.272 log P − 0.292	0.9163	0.2955	296.8120

Halogenated acids ()	pIGC₅₀ = 0.462 log P − 0.874	0.6192	0.4697	17.2608
	pIGC₅₀ = 4.510 − 2.109	0.7594	0.3538	32.5603
	pIGC₅₀ = −12.712 + 1.664	0.5035	0.5154	11.1434
	pIGC₅₀ = −5.188 + 0.331 log P + 0.085	0.6627	0.4408	20.6495
	pIGC₅₀ = 3.201 + 0.200 log P − 1.839	0.8230	0.2792	47.5032

Monoesters ()	pIGC₅₀ = 0.760 log P − 2.027	0.9278	1.6643	386.7003
	pIGC₅₀ = −58.295 + 3.887	0.7478	4.7270	89.9960
	pIGC₅₀ = 25.971 − 4.194	0.0282	8.1557	0.1782
	pIGC₅₀ = 35.720 + 0.762 log P − 7.480	0.9398	1.4061	469.1512
	pIGC₅₀ = −6.179 + 0.696 log P + 1.003	0.9298	1.6220	398.4300

Diesters ()	pIGC₅₀ = 0.634 log P − 1.332	0.9045	1.2470	181.9855
	pIGC₅₀ = −21.955 + 7.200	0.7249	2.9341	51.0598
	pIGC₅₀ = 46.892 − 8.767	0.3304	3.5315	10.3746
	pIGC₅₀ = 12.567 + 0.579 log P − 3.593	0.9255	0.9982	237.1896
	pIGC₅₀ = −8.477 + 0.469 log P + 1.776	0.9562	0.6042	415.9038

Aldehydes ()	pIGC₅₀ = 0.463 log P − 0.886	0.8379	0.4345	63.0319
	pIGC₅₀ = −9.479 + 3.887	0.7835	0.5463	44.4459
	pIGC₅₀ = −34.557 + 4.916	0.0096	0.2368	0.8856
	pIGC₅₀ = −14.568 + 0.453 log P + 1.218	0.8519	0.4030	70.0336
	pIGC₅₀ = −4.345 + 0.290 log P + 1.228	0.8928	0.3044	100.9174

Ketones ()	pIGC₅₀ = 0.772 log P − 2.031	0.9726	0.5454	499.1523
	pIGC₅₀ = −85.007 + 34.251	0.7619	3.7968	45.7999
	pIGC₅₀ = −85.007 + 34.251	0.4899	5.4965	14.4442
	pIGC₅₀ = 42.290 + 0.741 log P − 8.048	0.9743	0.5124	533.0067
	pIGC₅₀ = −2.870 + 0.751 log P − 0.819	0.9729	0.5415	502.9870
Aliphatic electron donors

Aminoalcohols ()	pIGC₅₀ = 0.353 log P − 1.053	0.2985	0.9742	8.2357
	pIGC₅₀ = 19.378− 7.151	0.7322	0.8187	47.4771
	pIGC₅₀ = −28.920 + 3.235	0.0308	0.1256	0.4918
	pIGC₅₀ = −35.985 + 0.362 log P + 4.486	0.3473	1.0289	10.0485
	pIGC₅₀ = 17.095 + 0.228 log P − 6.348	0.8718	0.4609	116.5597

Acetylenic alcohols ()	pIGC₅₀ = 0.551 log P − 0.807	0.7620	1.6655	39.4210
	pIGC₅₀ = −13.919 + 4.968	0.0409	1.0372	1.5116
	pIGC₅₀ = 13.169 − 1.737	0.0819	0.0799	0.0915
	pIGC₅₀ = 6.275 + 0.549 log P −1.726	0.7640	1.6552	39.8563
	pIGC₅₀ = 0.494 + 0.554 log P − 0.982	0.7621	1.6648	39.4504

Unsaturatedalcohols ()	pIGC₅₀ = 0.759 log P − 1.686	0.8618	1.0978	150.7421
	pIGC₅₀ = −7.443 + 1.290	0.2703	2.0101	9.8908
	pIGC₅₀ = 86.169 − 13.940	0.3432	2.2295	13.5390
	pIGC₅₀ = −19.393 + 0.839 log P + 1.156	0.8712	1.0343	163.327
	pIGC₅₀ = −0.054 + 0.757 log P − 1.668	0.8619	1.0978	150.7556

Amines	pIGC₅₀ = 0.461 log P − 1.138	0.7164	0.7724	61.6300
	pIGC₅₀ = −0.993 − 0.524	0.0376	0.0217	0.1294
	pIGC₅₀ = 7.473 − 1.990	0.0394	0.0150	0.0894
	pIGC₅₀ = −17.899 + 0.480 log P + 1.611	0.7383	0.7334	68.7054
	pIGC₅₀ = 1.860 + 0.479 log P − 1.736	0.7357	0.7381	67.8094