10967/67 - QDB Compounds

QsarDB Repository

Netzeva, T.I.; Schultz, T.W.; Aptula, A.O.; Cronin, M.T.D. Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis. SAR QSAR Environ. Res. 2003, 14, 4, 265–283.

476 compounds | Property pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

IDNamepIGC50Details
1Methyl alcohol-2.666View
21,4-Butanediol-2.237View
3cis-2-Buten-1,4-diol-2.150View
4Ethyl alcohol-1.991View
5Ethyl cyanide-1.972View
62-Methyl-2,4-pentanediol-1.953View
72-Amino-2-methyl-propanol (neutralised)-1.932View
82-Butyn-1,4-diol-1.884View
93-Butyn-1-ol-1.839View
102-(Methylamino)ethanol (neutralised)-1.820View
112-Methoxyethylamine (neutralised)-1.790View
12Triethanolamine (non-neutralised)-1.749View
132-Butanone-1.746View
143-Ethoxypropylamine (neutralised)-1.703View
152-(Propylamino)ethanol (neutralised)-1.684View
161,4-Cyclohexanedione-1.668View
17Succinic acid disodium salt-1.651View
182-(Ethylamino)ethanol (neutralised)-1.649View
19(+/-)-4-Pentyn-2-ol-1.632View
20Isopropyl cyanide-1.619View
21Methyl propionate-1.609View
22Isopropyl acetate-1.590View
23Malonic acid disodium salt monohydrate-1.578View
24(+/-)-2-Butanol-1.542View
254-Penten-2-ol-1.517View
26N,N-Diethylethanolamine (neutralised)-1.496View
271-Chloro-2-propanol-1.492View
282-Buten-1-ol-1.472View
29Propionic acid sodium salt-1.450View
30Propyl cyanide-1.441View
314-Pentyn-1-ol-1.420View
325-Hexyn-3-ol-1.404View
333-Penten-2-ol-1.401View
342-Methyl-3-buten-2-ol-1.389View
352-Methyl-1-propanol-1.372View
36tert-Butyl formate-1.372View
372-Hexanone-1.344View
383-Methyl-1-pentyn-3-ol-1.323View
39Isobutyl formate-1.308View
405-Hexyn-1-ol-1.295View
41Ethyl isobutyrate-1.271View
42ε-Caprolactone-1.261View
43Methyl butyrate-1.246View
44γ-Caprolactone-1.240View
45Propyl acetate-1.238View
462-Pentanone-1.222View
474-Penten-1-ol-1.215View
48Diethyl acetamidomalonate-1.204View
491-Bromo-2-propanol-1.189View
501-Pentyn-3-ol-1.178View
51tert-Amylalcohol-1.173View
52Dimethyl glutarate-1.168View
53(+/-)-Methyl-2-methylbutyrate-1.165View
541-Dimethylamino-2-propyne-1.145View
55cis-2-Penten-1-ol-1.105View
562-Butanone oxime-1.070View
57(+/-)-3-Buten-2-ol-1.053View
581-Pentanol-1.030View
59Propyl formate-1.022View
603-Chloropropionitrile-0.999View
613-Methyl-2-butanol-0.996View
62N-Methylpropargylamine-0.982View
63n-Butylcarbamate-0.966View
642-Methyl-1-butanol-0.953View
65Ethyl propionate-0.945View
66Butyl formate-0.934View
674-Chlorobutyronitrile-0.930View
683-Amino-2,2-dimethyl-1-propanol (non-neutralised)-0.925View
69N,N-Dimethylethylamine-0.908View
70(+/-)-Ethyl-2-methylbutyrate-0.889View
71Allyl propionate-0.879View
725-Methyl-5-hexen-2-one-0.875View
732-Butyn-1-ol-0.868View
742-Chloropropionitrile-0.863View
75Diethyl succinate-0.851View
76Methyl valerate-0.845View
77(+/-)-2-Amino-1-methoxypropane (non-neutralised)-0.833View
78Propyl propionate-0.815View
791-Hexen-3-ol-0.811View
80N-Methylpropylamine-0.809View
811,3-Dichloro-2-propanol-0.793View
82n-Amyl formate-0.783View
83trans-3-Hexen-1ol-0.777View
844-Bromobutyric acid (non-neutralised)-0.771View
854-Chloro-1-butanol-0.759View
86N,N-Diethylmethylamine-0.756View
873,3-Dimethyl-1-butanol-0.737View
882-Amino-3,3-dimethyl-butanol (non-neutralised)-0.718View
89Malonic acid (non-neutralised)-0.709View
902,4-Dimethyl-3-pentanol-0.705View
91Diethyl sulfate-0.698View
925-Bromovaleric acid (non-neutralised)-0.693View
93Hexanoic acid sodium salt-0.680View
94N-Methylbutylamine-0.678View
95DL-2-Amino-1-pentanol (non-neutralised)-0.672View
964-Heptanone-0.669View
972-Amino-3-methyl-1-pentanol (non-neutralised)-0.659View
98Vinyl propionate-0.653View
99Vinylacetic acid-0.642View
100Diethyl-4-oxopimelate-0.638View
101Allyl butyrate-0.636View
1022-Amino-4-methyl-pentanol (non-neutralised)-0.619View
103Adipic acid (non-neutralised)-0.606View
104DL-2-Amino-3-methyl-1-butanol (neutralised)-0.585View
1052-Bromoisobutyric acid (non-neutralised)-0.585View
106Isoamylamine-0.577View
1072-Pentyn-1-ol-0.572View
108Methyl hexanoate-0.561View
1093,5-Dimethyl-1-hexyne-3-ol-0.553View
110Crotonic acid (non-neutralised)-0.545View
111Suberic acid (non-neutralised)-0.512View
112Ethyl 3-chloropropionate-0.498View
113Isopropenyl acetate-0.489View
114Butyl acetate-0.486View
115Propionaldehyde-0.486View
1164-Methyl-2-heptyn-4-ol-0.482View
1172-Methylvaleraldehyde-0.475View
1184-Bromobutyronitrile-0.466View
1193-Hexyne-2,5-diol-0.460View
1206-Methyl-5-hepten-2-one-0.452View
121Ethyl 2-chloropropionate-0.431View
122tert-Butyl propionate-0.410View
1232-Hexyn-1-ol-0.384View
124n-Hexyl formate-0.382View
125Butyraldehyde-0.381View
1261-Hexanol-0.379View
1275-Octyn-3-ol-0.376View
1283,3-Dimethylbutyraldehyde-0.374View
129Valeryl chloride-0.345View
130Isobutyric acid (non-neutralised)-0.333View
1313-Heptyn-1-ol-0.323View
132Propiolic acid (non-neutralised)-0.294View
133Ethyl 4-chlorobutyrate-0.281View
134Methyl trans-3-pentenoate-0.276View
1354-Methylvaleric acid (non-neutralised)-0.272View
136Sebacic acid (non-neutralised)-0.268View
1371-Heptyn-3-ol-0.265View
138Butyl sulfoxide-0.257View
139Trimethylacetic acid (non-neutralised)-0.254View
140Hexyl cyanide-0.237View
141trans-3-Hexenoic acid (non-neutralised)-0.222View
1425-Bromovaleronitrile-0.215View
1434-Hexyn-3-ol-0.195View
1441-Bromobutane-0.180View
1453-Ethyl-2,2-dimethyl-3-pentanol-0.169View
1462-Octanone-0.146View
147trans-2-Hexenoic acid (non-neutralised)-0.128View
1482-Ethylbutyl acetate-0.120View
1491,10-Decanedicarboxylic acid (non-neutralised)-0.086View
150Octanoic acid sodium salt-0.080View
151Diethyl isopropylidene malonate-0.073View
152Diethyl allylmalonate-0.056View
1533-Bromopropionic acid (non-neutralised)-0.044View
1545-Nonyl-3-ol-0.043View
1554-Heptyn-3-ol-0.034View
1564-Methyl-1-pentyn-3-ol-0.027View
157Hexyl acetate-0.009View
158Propyl sulfide-0.003View
1592-Octanol0.001View
160Propyl valerate0.009View
1613-Octyn-1-ol0.017View
1622-Propylpentanoic acid (non-neutralised)0.026View
1633-Octanol0.031View
164Ethyl hexanoate0.064View
1652-Ethylhexanoic acid (non-neutralised)0.076View
166Di-n-propyl sulfite0.086View
167Methyl heptanoate0.104View
1682,2,2-Tribromoethanol0.113View
169Ethyl-3-bromopropionate0.126View
170Diethyl propylmalonate0.134View
171Ethyl-2-bromoiosbutyrate0.152View
172Amyl acetate0.163View
173Butyl propionate0.170View
1742-Octenoic acid (non-neutralised)0.209View
175Allyl hexanoate0.213View
1761,10-Decanediol0.224View
177Heptyl cyanide0.283View
1785-Bromopentylacetate0.293View
179Hexanoyl chloride0.340View
1803,7-Dimethyl-3-octanol0.340View
181Nonanoic acid (non-neutralised)0.351View
182trans-2-Octen-1-ol0.365View
1832-Methyl-5-octyn-4-ol0.401View
184Octanoyl chloride0.415View
185Heptanoyl chloride0.459View
1861-Bromopentane0.484View
1872-Bromooctanoic acid (non-neutralised)0.491View
1882,4-Nonanedione0.506View
1893-Hexyn-2-ol0.511View
190Dibutyl succinate0.512View
191Butyl butyrate0.516View
192Diethyl butylmalonate0.557View
1931-Octanol0.583View
194trans-2-Nonenoic acid (non-neutralised)0.600View
1952-Nonanol0.618View
196Octyl cyanide0.625View
1971,6-Hexanedithiol0.626View
198Diethyl chloromalonate0.635View
1992-Nonyn-1-ol0.649View
2002-Nonanone0.660View
201Diethyl suberate0.702View
202Allyl heptanoate0.728View
203trans-2-Nonen-1-ol0.752View
204Ethyl-2-bromobutyrate0.764View
205Dibutyl adipate0.792View
206Chloroacetonitrile0.845View
2071-Nonanol0.855View
208Undecanoic acid (non-neutralised)0.898View
209cis-7-Decen-1-al0.949View
2102-Decyn-1-ol0.986View
211Dimethyl sebacate1.011View
212Methyl-2-bromobutyrate1.024View
213Methyl nonanoate1.042View
2141,6-Dibromohexane1.046View
215Octyl acetate1.057View
2163-Decyn-1-ol1.127View
2171,2-Dibromohexane1.146View
218trans-4-Decen-1-al1.208View
2198-Bromooctanoic acid (non-neutralised)1.323View
220Diethyl sebacate1.354View
221Methyl undecanoate1.425View
2223-Chloro-2,4-pentanedione1.444View
223Ethyl 2-bromooctanoate1.499View
224trans-2-Undecen-1-ol1.611View
225Decyl cyanide1.650View
226Dibutyl suberate1.656View
227Undecylic aldehyde1.690View
228Nonylamine1.701View
229Butyl isothiocyanate1.721View
2301,4-Dibromo-2,3-butanedione1.762View
231Decyl acetate1.879View
232Undecyl cyanide1.903View
2331-Undecanol1.955View
234Decylamine2.056View
2352-Dodecen-1-ol2.092View
236Ethyl 2,3-dibromopropionate2.208View
2371,3-Propylene diisothiocyanate2.721View
238Methyl cyanide-2.277View
239Acetone-2.204View
240(+/-)-1,2-Butanediol-2.048View
241Methyl carbamate-1.975View
2422,5-Hexanediol-1.960View
2431,5-Pentanediol-1.934View
2442-Propen-1-ol-1.918View
2452-Propanol-1.882View
246Succinonitrile-1.824View
2472-Methyl-2-propanol-1.791View
2485-Amino-1-pentanol (neutralised)-1.765View
2491-Propanol-1.746View
250γ-Butyrolactone-1.717View
2513-Buten-1-ol-1.695View
2522-(tert-Butylamino)ethanol (neutralised)-1.673View
2532-Methyl-2-propen-1-ol-1.663View
254Ethyl carbamate-1.650View
255Glutaronitrile-1.638View
2561,2-Pentanediol-1.627View
257Acetaldoxime-1.610View
258Methyl acetate-1.595View
2592,5-Dimethyl-3-hexyne-2,5-diol-1.585View
260γ-valerolactone-1.569View
2611,4-Dicyanobutane-1.538View
262Methyl formate-1.498View
2631,6-Hexanediol-1.495View
264Allyl cyanide-1.479View
2653-Pentanone-1.456View
2663,3-Dimethyl-2-butanone-1.442View
2671-Butanol-1.431View
2682-Chloroethanol-1.417View
2692,5-Hexanedione-1.403View
2703-Chloro-1-propanol-1.399View
2712-Butoxyethanol-1.374View
272Butyric acid soduim salt-1.372View
2731-Penten-3-ol-1.348View
274tert-Butyl cyanide-1.326View
2752-Methyl-3-butyn-2-ol-1.311View
276Ethyl acetate-1.297View
277Dimethyl malonate-1.287View
278(+/-)-1,2-Hexanediol-1.267View
279Acetone oxime-1.249View
2803-Pentanol-1.244View
2813-Methyl-2-buten-1-ol-1.239View
282Cyclohexanone-1.233View
283n-Propylsulfoxide-1.221View
2844-Methyl-2-pentanone-1.209View
285α-Methyl-δ-butyrolactone-1.190View
2863-Methyl-3-buten-1-ol-1.185View
2873-Pentyn-1-ol-1.175View
2883-Methyl-2-butanone-1.169View
289Propargyl acetate-1.166View
2902-Pentanol-1.160View
2915-Hexen-2-one-1.141View
2922-Propyn-1-ol-1.074View
293Dimethyl succinate-1.057View
2943-Methyl-1-butanol-1.036View
2953-Hexyn-1-ol-1.024View
296Butyl cyanide-1.007View
297Diethyl malonate-0.998View
2982,2-Dichloroethanol-0.990View
299Butyric acid hydrazide-0.972View
3006-Amino-1-hexanol (non-neutralised)-0.958View
301trans-3-Pentenitrile-0.953View
302Succinic acid (non-neutralised)-0.940View
3033-Bromo-1-propanol-0.933View
3041,3-Cyclohexanedione (neutralised)-0.929View
3051,1-Dimethylpropargylamine-0.910View
306tert-Butylamine-0.897View
3072-Butynyl acetate-0.883View
308Isobutyl cyanide-0.876View
3092,2-Dimethyl-1-propanol-0.870View
310Isopropylamine-0.864View
311Vinyl acetate-0.860View
3122-Bromoethanol-0.846View
3135-Hexen-1-ol-0.841View
314Propargylamine-0.826View
3151-Ethylpropylamine-0.813View
316cis-3-Hexen-1-ol-0.809View
317Cyclohexanone oxime-0.796View
318Isopentyl cyanide-0.786View
3193-Chloro-2,2-dimethyl-1-propanol-0.782View
320cis-2-Hexen-1-ol-0.777View
321Cyclohexanol-0.766View
322(+/-)-β-Butyrolactone-0.759View
3234-Hexen-1-ol-0.754View
324Ethyl isovalerate-0.723View
325(+/-)-1,2-Dimethylpropylamine-0.710View
326Propylamine-0.708View
327tert-Amylamine-0.698View
328Isobutyl propionate-0.694View
3291-Methylbutylamine-0.685View
330(+/-)-sec-Butyl acetate-0.679View
3314-Chlorobutyric acid (non-neutralised)-0.677View
332(+/-)-sec-Butylamine-0.671View
3333,3-dimethylglutaric acid (non-neutralised)-0.664View
334Propargyl propionate-0.655View
3355-Methyl-2-hexanone-0.646View
336Glutaric acid (non-neutralised)-0.639View
3374-Methyl-1-pentanol-0.637View
3385-Chlorovaleronitrile-0.635View
3394-Heptyn-2-ol-0.616View
340Isobutyl isobutyrate-0.591View
341DL-2-Amino-1-hexanol (non-neutralised)-0.585View
342Pimelic acid (non-neutralised)-0.585View
343Butylamine-0.574View
344Butyric acid (non-neutralised)-0.572View
3452-Penten-4-yn-1-ol-0.555View
3462-Bromoisovaleric acid (non-neutralised)-0.549View
347Propionic acid (non-neutralised)-0.512View
348Diethyl methylmalonate-0.511View
349Ethyl butyrate-0.490View
3502-Heptanone-0.487View
3512,3-Dibromopropanol-0.486View
352Amylamine-0.485View
3532-Methylbutylamine-0.477View
354trans-2-Hexen-1-ol-0.472View
3552,2,2-Trichloroethanol-0.465View
3563-Bromo-2,2-dimethyl-1-propanol-0.460View
357Isobutyraldehyde-0.433View
358Propyl butyrate-0.414View
3593-Butyn-2-ol-0.402View
360Vinyl butyrate-0.383View
3613,5-Heptanedione-0.382View
362γ-Octanoic lactone-0.380View
363Diethyl-3-oxopimelate-0.378View
364Pentyl cyanide-0.376View
365Ethyl valerate-0.358View
366Isovaleric acid (non-neutralised)-0.342View
3673-Chloropropionic acid (non-neutralised)-0.332View
3682-Methylbuteraldehyde-0.311View
3695-Chlorovaleric acid (non-neutralised)-0.286View
370trans-2-Pentenoic acid (non-neutralised)-0.277View
3716-Chloro-1-hexanol-0.273View
3722,4-Pentanedione-0.272View
373Valeric acid (non-neutralised)-0.267View
374Isobutylamine-0.262View
375Butyl sulfone-0.256View
376Diethyl ethylmalonate-0.242View
3773-Methylvaleric acid (non-neutralised)-0.233View
378Hexylamine-0.220View
379Hexanoic acid (non-neutralised)-0.208View
3802-Heptyn-1-ol-0.190View
381Hexylaldehyde-0.173View
3822-Ethylbutyric acid (non-neutralised)-0.152View
3835-Chloropentylacetate-0.131View
384Diethyl adipate-0.127View
385Heptanoic acid (non-neutralised)-0.113View
386Methyl-5-bromovalerate-0.080View
387(+/-)-δ-decanolactone-0.077View
3882-Octynoic acid (non-neutralised)-0.057View
3892-Ethylbutyraldehyde-0.054View
390Amyl propionate-0.043View
3912-Bromovaleric acid (non-neutralised)-0.042View
392Ethyl-4-bromobutyrate-0.029View
393Valeraldehyde-0.022View
394Cyclohexyl mercaptan-0.004View
395Heptaldehyde-0.002View
3966-Bromo-1-hexanol0.007View
397γ-Nonanoic lactone0.014View
398Ethyl 2-bromoisovalerate0.021View
3996-Bromohexanoic acid (non-neutralised)0.031View
400trans-2-Hepten-1-ol0.045View
4015-Nonanone0.074View
402Octanoic acid (non-neutralised)0.081View
4032-Heptanone oxime0.103View
4041-Heptanol0.105View
4052-Bromobutyric acid (non-neutralised)0.122View
4062,4-Octanedione0.130View
4072-Propyl-1-pentanol0.134View
4082-Ethylhexanal0.161View
4092-Ethyl-1-hexanol0.167View
4102-Octyn-1-ol0.194View
411Heptylamine0.211View
412Ethyl-5-bromovalerate0.218View
4133-Chloro-2-butanone0.269View
4147-Chloroheptanonitrile0.287View
415Dimethyl suberate0.296View
4163-Nonyn-1-ol0.340View
417Octylamine0.351View
418tert-Amylisothiocyanate0.353View
4194-Bromobutylacetate0.392View
420Diethyl pimelate0.407View
4212-Bromohexanoic acid (non-neutralised)0.455View
422Octyl aldehyde0.483View
4238-Chloro-1-octanol0.488View
424γ-Decanolactone0.493View
425Decanoic acid (non-neutralised)0.506View
4267-Bromoheptanonitrile0.512View
4272,4-Dibromo-2,4-dimethyl-3-pentanone0.513View
428Methyl octanoate0.536View
4292-Decanone0.582View
430Ethyl-6-bromohexanoate0.594View
4315-Methyl-1-hexyn-3-ol0.617View
432Di-n-butyl sulfate0.621View
4332-Bromopropionitrile0.626View
4343-Decanone0.627View
4351,1-Dichloroacetone0.641View
4361-Hexyn-3-ol0.657View
437Ethyl-2-bromovalerate0.699View
438α-Nonynoic acid (non-neutralised)0.714View
4394-Methyl-1-heptyn-3-ol0.743View
4401,2-Decanediol0.764View
441cis-2-Nonen-1-ol0.770View
442Nonyl aldehyde0.808View
443(+/-)-4-Decanol0.850View
444Ethyl-2-bromohexanoate0.860View
4451-Bromohexane0.937View
446Dichloroacetonitrile0.973View
4473,4-Dibromohexane0.998View
4481-Heptanethiol1.020View
449Butyl sulfide1.040View
4508-Bromo-1-octanol1.042View
451Vinyl-2-ethylhexanoate1.046View
452Ethyl-2-bromopropionate1.057View
4532-Decen-1-ol1.128View
4541,8-Octanedithiol1.191View
455Decyl aldehyde1.282View
4561-Decanol1.335View
457Methyl decanoate1.378View
458Ethyl 2,3-dibromobutyrate1.438View
4591-Bromoheptane1.487View
4602-Undecanone1.535View
461Ethylisothiocyanate1.627View
462Dimethyl brassylate1.654View
4632-Dodecanone1.670View
464Propylisothiocyanate1.693View
465Amylisothiocyanate1.706View
466Hexylisothiocyanate1.750View
4671-Bromooctane1.870View
468Trichloroacetonitrile1.883View
4691,4-Dibromo-2-butene1.925View
4701,3-Dichloroacetone2.046View
471Allyl isothiocyanate2.061View
4722,5-Dibromo-3,4-hexanedione2.168View
473Bromoacetonitrile2.229View
474Undecylamine2.328View
4751-Bromo-3,3-dimethyl-2-butanone2.377View
476Dibromoacetonitrile2.398View

Bibliography

  1. Netzeva, T. I.; Schultz, T. W.; Aptula, A. O.; Cronin, M. T. D. Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis. SAR QSAR Environ. Res. 2003, 14, 265–283. https://doi.org/10.1080/1062936032000101501

  2. Schultz, T. W.; Cronin, M. T. D.; Netzeva, T. I.; Aptula, A. O. Structure-Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis. Chem. Res. Toxicol. 2002, 15, 1602–1609. https://doi.org/10.1021/tx025589p

  3. Schultz, T. W. TETRATOX: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality. Toxicol. Mech. Meth. 1997, 7, 289–309. https://doi.org/10.1080/105172397243079