10967/84 - QDB Compounds

QsarDB Repository

Schultz, T.W.; Hewitt, M.; Netzeva, T.I.; Cronin, M.T.D. Assessing Applicability Domains of Toxicological QSARs: Definition, Confidence in Predicted Values, and the Role of Mechanisms of Action. QSAR Comb. Sci. 2007, 26, 2, 238–254.

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

IDNamepIGC50Details
13-Aminobenzyl alcohol-1.13View
22-Aminobenzyl alcohol-1.07View
3Benzyl alcohol-0.83View
44-Hydroxyphenethyl alcohol-0.83View
54-Aminobenzyl cyanide-0.76View
62-Nitrobenzamide-0.72View
74-Hydroxy-3-methoxybenzyl alcohol-0.70View
82-Anisidine-0.69View
9(sec)Phenethyl alcohol-0.66View
10Resorcinol-0.65View
111-Phenyl-2-propanol-0.62View
12Phenethyl alcohol-0.59View
132-Phenyl-2-propanol-0.57View
143-Amino-2-cresol-0.55View
152,4,6-Tris(dimethylaminomethyl)phenol-0.52View
164-Methylbenzyl alcohol-0.49View
17Phenylacetic acid hydrazide-0.48View
183-Cyanoaniline-0.47View
19Acetophenone-0.46View
202-Methylbenzyl alcohol-0.43View
21(+/-)1-Phenyl-1-propanol-0.43View
222,3-Dimethylaniline-0.43View
232,6-Dimethylaniline-0.43View
24n-Methylphenethylamine-0.41View
252-Methyl-1-phenyl-2-propanol-0.41View
262-Phenyl-1-propanol-0.40View
273-Fluorobenzyl alcohol-0.39View
284-Hydroxybenzyl cyanide-0.38View
294-Cyanobenzamide-0.38View
302-Fluoroaniline-0.37View
31Benzyl cyanide-0.36View
323,5-Dimethylaniline-0.36View
33Phenol-0.35View
342,5-Dimethylaniline-0.33View
353-Methoxyphenol-0.33View
362-Cresol-0.29View
372,4-Dimethylaniline-0.29View
38β-Methylphenethylamine-0.28View
393-Methylaniline-0.28View
404-Methylphenethyl alcohol-0.26View
41Benzylamine-0.24View
423-Methylbenzyl alcohol-0.24View
432-Tolunitrile-0.24View
44Aniline-0.23View
453-Nitrobenzyl alcohol-0.22View
462-Ethylaniline-0.22View
473-Phenyl-1-propanol-0.21View
48Benzaldehyde-0.20View
49(+/-)-α-Methylbenzylamine-0.18View
502-Phenyl-3-butyn-2-ol-0.18View
512-Chloroaniline-0.17View
52Hydrocinnamonitrile-0.16View
53(+/-)-α-Ethylphenethyl alcohol-0.16View
544-Cresol-0.16View
552-Methylaniline-0.16View
563,4-Dimethylaniline-0.16View
573-Acetamidophenol-0.16View
584-Methoxyphenol-0.14View
59Isovanillin-0.14View
60Phenetole-0.14View
61Chlorobenzene-0.13View
62Benzene-0.12View
63syn-Benzaldehyde oxime-0.11View
64β-Ethylphenethyl alcohol-0.11View
652,4,5-Trimethoxybenzaldehyde-0.10View
66Anisole-0.10View
673-Fluoroaniline-0.10View
683,5-Dimethoxyphenol-0.09View
69(s+/-)-1-Phenyl-1-butanol-0.09View
70Cinnamyl alcohol-0.08View
713-Cresol-0.08View
722-Nitroanisole-0.07View
73α,α-Dimethylbenzenepropanol-0.07View
74Propiophenone-0.07View
752,4,6-Trimethylaniline-0.05View
764-Methylaniline-0.05View
772-(4-tolyl)Ethylamine-0.04View
783-Ethylaniline-0.03View
79Vanillin-0.03View
804-Hydroxy-3-methoxybenzonitrile-0.03View
81Ethyl phenylcyanoacetate-0.02View
824-Methyl benzylamine-0.01View
83(R+/-)-1-Phenyl-1-butanol-0.01View
84Thioacetanilide-0.01View
85α-Methylbenzyl cyanide0.01View
863-Phenyl-1-butanol0.01View
874-Ethoxyphenol0.01View
883-Ethoxy-4-hydroxybenzaldehyde0.02View
894-Fluorophenol0.02View
903-Nitroaniline0.03View
914-Ethylaniline0.03View
924-Chloroaniline0.05View
93n-Methylaniline0.06View
94Benzyl chloride0.06View
95(+/-)-2-Phenyl-2-butanol0.06View
964-Ethylbenzyl alcohol0.07View
97n-Ethylaniline0.07View
982-Propylaniline0.08View
992-Nitroaniline0.08View
100Bromobenzene0.08View
1013-Hydroxybenzaldehyde0.08View
102Thiobenzamide0.09View
1031-Fluoro-4-nitrobenzene0.10View
1044-Methoxybenzonitrile0.10View
1052-Bromobenzyl alcohol0.10View
1063-Nitrobenzaldehyde0.11View
1073,5-Dimethylphenol0.11View
1084’-Hydroxypropiophenone0.12View
1092-Isopropylaniline0.12View
1102,3-Dimethylphenol0.12View
1113,4-Dimethylphenol0.12View
1124-Phenyl-1-butanol0.12View
1134-Chlororesorcinol0.13View
1142(4-Chlorophenyl)ethylamine0.14View
1152,5-Dimethylphenol0.14View
116Nitrobenzene0.14View
1172,4-Dimethylphenol0.14View
1184-Phenylbutyronitrile0.15View
1192-Anisaldehyde0.15View
1203-Chlorobenzyl alcohol0.15View
121(+/-)-1-Phenyl-2-pentanol0.16View
1222-Ethylphenol0.16View
1234-Chlorobenzylamine0.16View
124Cinnamonitrile0.16View
1252-Nitrobenzaldehyde0.17View
1264-Isopropylbenzyl alcohol0.18View
127Thioanisole0.18View
1282-Chloro-4-methylaniline0.18View
129Isophthalaldehyde0.18View
1302-Fluorophenol0.19View
1314-Nitrobenzaldehyde0.20View
132Butyrophenone0.21View
1334-Ethylphenol0.21View
1343-Chloroaniline0.22View
1354-Isopropylaniline0.22View
1364-(Dimethylamino)benzaldehyde0.23View
1373-Anisaldehyde0.23View
1381-Fluoro-2-nitrobenzene0.23View
1394-Chlorobenzyl alcohol0.25View
1404-Methylanisole0.25View
1414-Xylene0.25View
142Toluene0.25View
1432,4-Dihydroxyacetophenone0.25View
1442-Nitrotoluene0.26View
145Pentafluoroaniline0.26View
1463-Hydroxy-4-nitrobenzaldehyde0.27View
1472-Phenylpyridine0.27View
1482,3,6-Trimethylphenol0.28View
1493-Ethylphenol0.29View
150Methyl-4-methylaminobenzoate0.31View
1512,6-Diethylaniline0.31View
152Benzoyl cyanide0.31View
1533’-Nitroacetophenone0.32View
1544-Chlorophenethyl alcohol0.32View
1552,5-Difluoronitrobenzene0.33View
1565-Hydroxy-2-nitrobenzaldehyde0.33View
1572-Bromophenol0.33View
1582-Allylphenol0.33View
1592-Iodoaniline0.35View
1604-Chloro-2-methylaniline0.35View
1614-(tert.)Butylaniline0.36View
162Iodobenzene0.36View
1632,3,5-Trimethylphenol0.36View
1642-Amino-4-(tert.)butylphenol0.37View
1654-Methyl-2-nitroaniline0.37View
1663-Chloro-2-methylaniline0.38View
1672-Benzylpyridine0.38View
1683-Chloro-4-methylaniline0.39View
169Methyl-4-nitrobenzoate0.39View
1704-Chlorobenzaldehyde0.40View
1712,4,6-Trimethylphenol0.42View
172(2-Bromoethyl)benzene0.42View
1735-Phenyl-1-pentanol0.42View
1743-Nitrotoluene0.42View
175Salicylaldehyde0.42View
1761-Chloro-4-nitrobenzene0.43View
177Dimethylnitroterephthalate0.43View
1782-Amino-5-chlorobenzonitrile0.44View
1793-Nitrobenzonitrile0.45View
1803-Phenylpyridine0.47View
1814-Isopropylphenol0.47View
1824-Bromotoluene0.47View
1834-tert-Butylbenzyl alcohol0.48View
184Benzhydrol0.50View
1855-Chloro-2-methylaniline0.50View
1863-Nitrophenol0.51View
1872-Chloro-5-nitrobenzaldehyde0.53View
1881,2-Dichlorobenzene0.53View
189Phenyl propargyl sulfide0.54View
1902-Chloro-5-methylphenol0.54View
1914-Chlorophenol0.54View
1922-Hydroxy-4-methoxyacetophenone0.55View
1932,4-Dichloroaniline0.56View
1943-Nitro-2-xylene0.56View
195Valerophenone0.56View
1964-Methyl-2-nitrophenol0.57View
1972,5-Dichloroaniline0.58View
198(trans)Methyl cinnamate0.58View
1995-Methyl-2-nitrophenol0.59View
2005-Chloro-2-hydroxybenzamide0.59View
2011,2-Dimethyl-4-nitrobenzene0.59View
2022-Bromo-4-methylphenol0.60View
2034-Bromophenyl acetonitrile0.60View
2044-Chloroanisole0.60View
2052-Isopropylphenol0.61View
2064-sec-Butylaniline0.61View
2074-Butoxyaniline0.61View
2083-Methyl-2-nitrophenol0.61View
2093-Isopropylphenol0.61View
2104-Hydroxy-3-nitrobenzaldehyde0.61View
2115-Bromovanillin0.62View
212α,α,α-Trifluoro-4-cresol0.62View
2134-Benzylpyridine0.63View
214Benzylidene malononitrile0.64View
2154-Propylphenol0.64View
2164-Nitrotoluene0.65View
2173-Iodoaniline0.65View
218Benzyl methacrylate0.65View
2192-Nitroresorcinol0.66View
2204-Chlorobenzyl cyanide0.66View
2212-Methyl-5-nitrophenol0.66View
2221-Bromo-4-ethylbenzene0.67View
2234-Isopropylbenzaldehyde0.67View
2242-Nitrophenol0.67View
2251-Chloro-2-nitrobenzene0.68View
2264-Benzoylaniline0.68View
2271,4-Dibromobenzene0.68View
2284-bromophenol0.68View
2292-Chloro-6-nitrotoluene0.68View
2302-Chloro-4,5-dimethylphenol0.69View
231Cumene0.69View
2324-Chloro-2-methylphenol0.70View
2334-Butoxyphenol0.70View
2342-Hydroxy-4,5-dimethylacetophenone0.71View
235Ethyl-4-nitrobenzoate0.71View
2363,5-Dichloroaniline0.71View
2372,4-Dinitroaniline0.72View
2383-Nitroanisole0.72View
2391-Chloro-3-nitrobenzene0.73View
2402,6-Dichlorophenol0.73View
2413-tert-Butylphenol0.74View
2421-Bromo-2-nitrobenzene0.75View
2432-Chloromethyl-4-nitrophenol0.75View
2442-Chloro-4-nitroaniline0.75View
245Isoeugenol0.75View
2464,5-Difluoro-2-nitroaniline0.75View
2471,1-Diphenyl-2-propanol0.75View
2482,6-Diisopropylaniline0.76View
2493-Chloro-5-methoxyphenol0.76View
2504-Ethoxy-2-nitroaniline0.76View
2511,3-Dinitrobenzene0.76View
252α,α,α-4-Tetrafluoro-3-toluidine0.77View
253Ethyl-4-methoxybenzoate0.77View
2544-Chloro-3-methylphenol0.80View
255(+/-)-1,2-Diphenyl-2-propanol0.80View
2563-Chloro-4-fluoronitrobenzene0.80View
257Methyl-2,5-dichlorobenzoate0.81View
258Pentafluorobenzaldehyde0.82View
259Methyl-4-chloro-2-nitrobenzoate0.82View
2604-Bromophenyl-3-pyridyl ketone0.82View
2614-Chloro-2-nitrotoluene0.82View
2624-Nitrophenetole0.83View
2632,6-Dinitrophenol0.83View
2642,6-Dinitroaniline0.84View
2654-Iodophenol0.85View
2662-Nitromesitylene0.86View
2671,3,5-Trichlorobenzene0.87View
2682,4-Dinitrotoluene0.87View
2696-Phenyl-1-hexanol0.87View
2703-Chlorophenol0.87View
271Benzophenone0.87View
2724-(tert.)Butylphenol0.91View
2734-Biphenylmethanol0.92View
2743,4,5-Trimethylphenol0.93View
2752,2’,4,4’-Tetrahydroxybenzophenone0.96View
2764-Pentyloxyaniline0.97View
2772,4-Dichloronitrobenzene0.99View
278(trans)Ethyl cinnamate0.99View
2794-Benzoylphenol1.02View
2804-Benzoylphenol1.02View
2811-Bromo-3-nitrobenzene1.03View
2822,4-Dichlorobenzaldehyde1.04View
2832,4-Dichlorophenol1.04View
2842,5-Dinitrophenol1.04View
285Biphenyl1.05View
2862,4-Dinitrophenol1.06View
2873,4-Dichlorotoluene1.07View
2882,3-Dichloronitrobenzene1.07View
289Benzyl-4-hydroxyphenyl ketone1.07View
2904-Butylaniline1.07View
2914-Chloro-3-ethylphenol1.08View
2921,2,4-Trichlorobenzene1.08View
2931-Fluoro-3-iodo-5-nitrobenzene1.09View
294Resorcinol monobenzoate1.11View
2954-Biphenylcarboxaldehyde1.12View
2966-Chloro-2,4-dinitroaniline1.12View
2972,5-Dichloronitrobenzene1.13View
2983,5-Dichloronitrobenzene1.13View
2996-tert-Butyl-2,4-dimethylphenol1.16View
3002-Bromo-5-nitrotoluene1.16View
3013,5-Dibromo-4-hydroxybenzonitrile1.16View
3023,4-Dichloronitrobenzene1.16View
3032,2’-Dihydroxybenzophenone1.16View
3044-Bromo-2,6-dimethylphenol1.16View
3054-Nitrobenzyl chloride1.18View
3064-(pentyloxy)Benzaldehyde1.18View
307Hexanophenone1.19View
3084-Chloro-3,5-dimethylphenol1.20View
3094-tert-Pentylphenol1.23View
310n-Propyl cinnamate1.23View
3112-Bromo-4,6-dinitroaniline1.24View
312n-Butylbenzene1.25View
3131,2-Dinitrobenzene1.25View
3144-Bromobenzophenone1.26View
3154-Phenoxybenzaldehyde1.26View
3162,4-Dichloro-6-nitroaniline1.26View
3174-Chloro-3-nitrophenol1.27View
3184-Bromo-6-chloro-2-cresol1.28View
3192,4,5-Trichloroaniline1.30View
3201,4-Dinitrobenzene1.30View
3212-Nitrobiphenyl1.30View
322Olivetol1.31View
323Ethyl-4-bromobenzoate1.33View
3242’,3’,4’-Trichloroacetophenone1.34View
325Phenyl benzoate1.35View
3262,5-Dibromonitrobenzene1.37View
327Phenyl-4-hydroxybenzoate1.37View
3284-Hexyloxyaniline1.38View
3292,4-Dibromophenol1.40View
3302,4,6-Trichlorophenol1.41View
331Phenyl isothiocyanate1.41View
3322-Hydroxy-4-methoxybenzophenone1.42View
3331,3,5-Trichloro-2-nitrobenzene1.43View
334Benzyl benzoate1.45View
3352,5-Diphenyl-1,4-benzoquinone1.48View
336Isoamyl-4-hydroxybenzoate1.48View
3374-Chlorobenzophenone1.50View
3381,2,3-Trichloro-4-nitrobenzene1.51View
3391,2,4-Trichloro-5-nitrobenzene1.53View
340n-Butyl cinnamate1.53View
3413,5-Dichlorosalicylaldehyde1.55View
3423-Chlorobenzophenone1.55View
343Heptanophenone1.56View
3443,5-Dichlorophenol1.56View
3454-Nitrophenyl phenyl ether1.58View
3462,4-Dibromo-6-nitroaniline1.62View
347Pentafluorophenol1.63View
3484-Chloro-6-nitro-3-cresol1.63View
3493,5-di-tert-Butylphenol1.64View
3503,5-Dibromosalicylaldehyde1.65View
3513-Trifluoromethyl-4-nitrophenol1.65View
3524,5-Dichloro-2-nitroaniline1.66View
3532,4-Dinitro-1-fluorobenzene1.71View
3542-(Benzylthio)-3-nitropyridine1.72View
3554,6-Dinitro-2-cresol1.73View
3562,4-Chloro-6-nitrophenol1.75View
3572,3,5,6-Tetrachloroaniline1.76View
3584-Bromo-2,6-dichlorophenol1.78View
3592,3,4,5-Tetrachloronitrobenzene1.78View
360n-Amylbenzene1.79View
3614-Hexylresorcinol1.80View
3624-(tert.)Butyl-2,6-dinitrophenol1.80View
3632,6-Iodo-4-nitrophenol1.81View
3642,3,5,6-Tetrachloronitrobenzene1.82View
3652,3,4,6-Tetrafluoronitrobenzene1.87View
366Octanophenone1.89View
3671,2,3-Trifluoro-4-nitrobenzene1.89View
3682,4,6-Bromophenol1.91View
3692,3,4,5-Tetrachloroaniline1.96View
3704-Ethylbiphenyl1.97View
3711,2,4,5-Tetrachlorobenzene2.00View
372Pentachlorophenol2.07View
3732,4,5-Trichlorophenol2.10View
3742,4-Dinitro-1-iodobenzene2.12View
3751-Chloro-2,4-dinitrobenzene2.16View
3762,3,4,6-Tetrachlorophenol2.18View
3771,3,5-Trichloro-2,4-dinitrobenzene hemihydrate2.19View
3781,2-Dichloro-4,5-dinitrobenzene2.21View
3791,5-Dichloro-2,3-dinitrobenzene2.42View
380Nonylphenol2.47View
3813,4,5,6-Tetrabromo-2-cresol2.57View
3821,3-Dinitro-2,4,5-trichlorobenzene2.60View
383Pentabromophenol2.66View
3842,3,4,5-Tetrachlorophenol2.72View
3851,4-Dinitrotetrachlorobenzene2.82View
3863-Hydroxybenzyl alcohol-1.02View
3874-Hydroxy-3-methoxybenzylamine HCl-0.97View
3884-Aminobenzamide-0.91View
389Benzamide-0.91View
3902-(2-Hydroxyethyl)resorcinol-0.87View
3914-Acetamidophenol-0.82View
3924-Hydroxybenzamide-0.78View
393Orcinol monohydrate-0.39View
3941,2-Dicyanobenzene-0.34View
3955-Chloro-2-nitrobenzamide-0.32View
396Phenyl acetate-0.23View
3974-Acetamidobenzaldehyde-0.22View
398Methyl phenoxyacetate-0.21View
3993-Nitrobenzamide-0.19View
4002-Nitrobenzyl alcohol-0.15View
401Methyl-3,5-dihydroxybenzoate-0.14View
4025-Acetylsalicylamide-0.10View
4033-Cyanophenol-0.06View
404Methyl-4-cyanobenzoate-0.05View
4053-Methoxybenzonitrile0.01View
4063-Phenyl-1-butanol0.01View
4072-Cyanophenol0.04View
4084-Cyanobenzaldehyde0.04View
4093-Hydroxybenzaldehyde0.08View
4104-Chlorobenzamide0.09View
411N,N-Dimethylbenzylamine0.12View
4122-Chloro-5-methylaniline0.20View
4131-Fluoro-3-nitrobenzene0.20View
4143-Anisaldehyde0.23View
415Salicylaldoxime0.25View
4163,4-Dinitrophenol0.27View
417N-Ethyl-N-methylaniline0.29View
418Methyl-4-formylbenzoate0.30View
4192-Iodobenzyl alcohol0.33View
4204-Methyl-2-nitroaniline0.37View
421Ethyl-4-cyanobenzoate0.37View
4221-Bromo-4-nitrobenzene0.38View
4232,3-Dinitrophenol0.46View
4242-Methyl-4-nitroaniline0.49View
4252-Chlorobenzaldehyde0.49View
4264-Amino-3,5-dinitrobenzamide0.51View
4273,5-Dinitrobenzyl alcohol0.53View
4284-Nitroanisole0.54View
4294-Nitrobenzonitrile0.57View
430Methyl-4-ethoxybenzoate0.58View
4312-Chloro-5-nitroaniline0.60View
4322-Chloro-5-nitroaniline0.60View
4332,6-Dichloro-4-nitrophenol0.61View
434N,N-Diethylaniline0.66View
4353-Benzylpyridine0.68View
4362,6-Dichloro-3-methylaniline0.69View
4374-Methyl-3-nitrophenol0.74View
4386-Chloro-2-fluoro-3-methylbenzaldehyde0.74View
4392-Methyl-3-nitrophenol0.78View
4401,2,4-Trimethylbenzene0.78View
4414-Chloro-3-nitrobenzotrifluoride0.85View
4422-Bromo-2’-hydroxy-5’-nitroacetanilide0.87View
4432,6-Dibromoaniline0.90View
4443-Fluoro-4-nitrophenol0.93View
4453,5-Dinitroaniline0.94View
4463,5-Dinitroaniline0.94View
4474-Bromo-2-fluoro-6-nitroanisole0.97View
4482,5-Dinitrophenol1.04View
4495-Fluoro-2-nitrophenol1.12View
4504-Chloro-2,6-dinitroaniline1.15View
4512-Chloro-4-nitrophenol1.18View
4524-Chloro-3-nitrobenzaldehyde1.19View
4532-Amino-6-chloro-4-nitrophenol1.20View
4543,5-Dinitrobenzonitrile1.22View
4552,6-Dinitro-4-cresol1.23View
4563-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde1.24View
4572,6-Bromo-4-nitrophenol1.36View
458n-Amylbenzoate1.37View
4593,5-di(tert.)Butylaniline1.44View
4604-Chloro-2,6-dibromoaniline1.52View
4613,4-Dinitrotoluene1.52View
462Ethyl-4-iodobenzoate1.53View
4631,2,3-Trichloro-5-nitrobenzene1.55View
4644-Cyclohexylphenol1.56View
4653-Nitrobiphenyl1.57View
466Vinyl 4-tert.butyl benzoate1.57View
4674-Bromo-2-fluoro-6-nitrophenol1.62View
4684-Bromo-2-fluoro-6-nitrophenol1.62View
4694-Phenyltoluene1.66View
4702,4-Dinitro-5-fluoroaniline1.69View
4714-Chloro-3-nitrobenzonitrile1.71View
4722,3,5-Trichlorobenzaldehyde1.72View
4732,6-di(tert)Butyl-4-methylphenol1.79View
4744-Chloro-2-nitrophenol2.12View
4752,4-Dibromo-6-phenylphenol2.21View
4765-Chloro-2,4-dinitrotoluene2.33View
4773,5-Diiododalicyaldehyde2.35View
478Nonyl-4-hydroxybenzoate2.63View
4791,3-Dichloro-4,6-dinitrobenzene2.72View
480Phenoxyacetamide-0.73View
4811-Phenylbiguanide-0.39View
482Phenyl carbamate-0.39View
483γ-Phenyl-γ-butyrolactone-0.05View
484Benzohydroxamic acid0.38View
4851-Benzoylacetone0.57View
4861-Phenyl-2-thiourea0.61View
4874-Phenyl-1-butylamine0.62View
4884-Nitrosophenol0.65View
489trans-Cinnamaldehyde0.68View
490Diethyl benzylmalonate0.71View
491Benzyl thiocyanate1.05View
492Benzyl acrylate1.35View
493trans Chalcone1.51View
494Ethyl phenylpropiolate1.67View
495α-Chlorocinnamaldehyde1.73View
4964-Nitrophenyl bromoacetate1.81View
497Phenylpropargyl aldehyde2.02View
4984-Chloro-3-nitrophenyl isothiocyanate2.11View
4991-Bromomethyl-4-nitrobenzene2.31View
5001,4-Dicyano-tetrafluorobenzene2.55View
501Benzyl isothiocyanate2.74View

Bibliography

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  2. 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