Current predictor: Aerobic biodegradation

Last update: June 26, 2022
Dataset used for model development (first 100)

Summary:
Total entries: 12750
Closed respirometer entries:  5375
CO2 evolution entries: 2818
Closed bottle test entries: 2549

Index Substance name CAS number SMILES Time (day) Guideline Principle Endpoint Reliability Value
1 Bubet 407-64-7 C[N+](C)(C)CCCC(=O)[O-] 14.0 EU Method C.4-A DOC Die Away Ready 1 0.98
2 (3-aminopropyl)({[(3-aminopropyl)dimethylsilyl]oxy})dimethylsilane 2469-55-8 C[Si](C)(CCCN)O[Si](C)(C)CCCN 28.0 EU Method C.4-A DOC Die Away Ready 1 0.67
3 3-(dimethoxymethylsilyl)propyl methacrylate 14513-34-9 C=C(C)C(=O)OCCC[Si](C)(OC)OC 28.0 EU Method C.4-A DOC Die Away Ready 1 0.74
4 3-(trimethoxysilyl)propyl 2-methylprop-2-enoate 2530-85-0 C=C(C)C(=O)OCCC[Si](OC)(OC)OC 28.0 EU Method C.4-A DOC Die Away Ready 1 0.74
5 3-(triethoxysilyl)propyl 2-methylprop-2-enoate 21142-29-0 C=C(C)C(=O)OCCC[Si](OCC)(OCC)OCC 28.0 EU Method C.4-A DOC Die Away Ready 1 0.74
6 2-(tert-butylamino)ethyl 2-methylprop-2-enoate 3775-90-4 C=C(C)C(=O)OCCNC(C)(C)C 28.0 EU Method C.4-A DOC Die Away Ready 1 0.37
7 2-(tert-butylamino)ethyl 2-methylprop-2-enoate 3775-90-4 C=C(C)C(=O)OCCNC(C)(C)C 24.0 EU Method C.4-A DOC Die Away Ready 1 0.48
8 sodium 2-methylprop-2-ene-1-sulfonate 1561-92-8 C=C(C)CS(=O)(=O)[O-].[Na+] 28.0 EU Method C.4-A DOC Die Away Ready 2 0.03
9 bis(acetyloxy)(ethenyl)silyl acetate 4130-08-9 C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O 21.0 EU Method C.4-A DOC Die Away Ready 1 0.74
10 tri(isopropoxy)vinylsilane 18023-33-1 C=C[Si](OC(C)C)(OC(C)C)OC(C)C 28.0 EU Method C.4-A DOC Die Away Ready 1 0.89
11 Tris(2-methoxyethoxy)vinylsilane 1067-53-4 C=C[Si](OCCOC)(OCCOC)OCCOC 28.0 EU Method C.4-A DOC Die Away Ready 1 0.89
12 sodium prop-2-enoate 7446-81-3 C=CC(=O)[O-].[Na+] 9.0 EU Method C.4-A DOC Die Away Ready 1 0.95
13 zinc(2+) ion bis(prop-2-enoate) 14643-87-9 C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2] 9.0 EU Method C.4-A DOC Die Away Ready 2 0.95
14 prop-2-enoic acid 79-10-7 C=CC(=O)O 9.0 EU Method C.4-A DOC Die Away Ready 1 0.95
15 tert-butyl prop-2-enoate 1663-39-4 C=CC(=O)OC(C)(C)C 9.0 EU Method C.4-A DOC Die Away Ready 1 0.95
16 2-phenyl-4,5-dihydro-1H-imidazole 936-49-2 c1ccc(C2=[NH+]CCN2)cc1 28.0 EU Method C.4-A DOC Die Away Ready 2 0.68
17 1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decane 100-97-0 C1N2CN3CN1CN(C2)C3 28.0 EU Method C.4-A DOC Die Away Ready 2 0.39
18 1,2,4-triazole 288-88-0 c1nc[nH]n1 24.0 EU Method C.4-A DOC Die Away Ready 1 0.16
19 potassium acetate 127-08-2 CC(=O)[O-].[K+] 7.0 EU Method C.4-A DOC Die Away Ready 2 0.86
20 potassium acetate 127-08-2 CC(=O)[O-].[K+] 21.0 EU Method C.4-A DOC Die Away Ready 2 0.91
21 potassium acetate 127-08-2 CC(=O)[O-].[K+] 14.0 EU Method C.4-A DOC Die Away Ready 2 0.93
22 potassium acetate 127-08-2 CC(=O)[O-].[K+] 27.0 EU Method C.4-A DOC Die Away Ready 2 0.99
23 potassium acetate 127-08-2 CC(=O)[O-].[K+] 28.0 EU Method C.4-A DOC Die Away Ready 2 0.99
24 sodium acetate 127-09-3 CC(=O)[O-].[Na+] 7.0 EU Method C.4-A DOC Die Away Ready 2 0.86
25 sodium acetate 127-09-3 CC(=O)[O-].[Na+] 21.0 EU Method C.4-A DOC Die Away Ready 2 0.91
26 sodium acetate 127-09-3 CC(=O)[O-].[Na+] 14.0 EU Method C.4-A DOC Die Away Ready 2 0.93
27 sodium acetate 127-09-3 CC(=O)[O-].[Na+] 27.0 EU Method C.4-A DOC Die Away Ready 2 0.99
28 sodium acetate 127-09-3 CC(=O)[O-].[Na+] 28.0 EU Method C.4-A DOC Die Away Ready 2 0.99
29 ammonium acetate 631-61-8 CC(=O)[O-].[NH4+] 7.0 EU Method C.4-A DOC Die Away Ready 2 0.86
30 ammonium acetate 631-61-8 CC(=O)[O-].[NH4+] 21.0 EU Method C.4-A DOC Die Away Ready 2 0.91
31 ammonium acetate 631-61-8 CC(=O)[O-].[NH4+] 14.0 EU Method C.4-A DOC Die Away Ready 2 0.93
32 ammonium acetate 631-61-8 CC(=O)[O-].[NH4+] 27.0 EU Method C.4-A DOC Die Away Ready 2 0.99
33 ammonium acetate 631-61-8 CC(=O)[O-].[NH4+] 28.0 EU Method C.4-A DOC Die Away Ready 2 0.99
34 calcium diacetate 62-54-4 CC(=O)[O-].CC(=O)[O-].[Ca+2] 7.0 EU Method C.4-A DOC Die Away Ready 2 0.86
35 calcium diacetate 62-54-4 CC(=O)[O-].CC(=O)[O-].[Ca+2] 21.0 EU Method C.4-A DOC Die Away Ready 2 0.91
36 calcium diacetate 62-54-4 CC(=O)[O-].CC(=O)[O-].[Ca+2] 14.0 EU Method C.4-A DOC Die Away Ready 2 0.93
37 calcium diacetate 62-54-4 CC(=O)[O-].CC(=O)[O-].[Ca+2] 27.0 EU Method C.4-A DOC Die Away Ready 2 0.99
38 calcium diacetate 62-54-4 CC(=O)[O-].CC(=O)[O-].[Ca+2] 28.0 EU Method C.4-A DOC Die Away Ready 2 0.99
39 magnesium(2+) diacetate 142-72-3 CC(=O)[O-].CC(=O)[O-].[Mg+2] 7.0 EU Method C.4-A DOC Die Away Ready 2 0.86
40 magnesium(2+) diacetate 142-72-3 CC(=O)[O-].CC(=O)[O-].[Mg+2] 21.0 EU Method C.4-A DOC Die Away Ready 2 0.91
41 magnesium(2+) diacetate 142-72-3 CC(=O)[O-].CC(=O)[O-].[Mg+2] 14.0 EU Method C.4-A DOC Die Away Ready 2 0.93
42 magnesium(2+) diacetate 142-72-3 CC(=O)[O-].CC(=O)[O-].[Mg+2] 27.0 EU Method C.4-A DOC Die Away Ready 2 0.99
43 magnesium(2+) ion diacetate 142-72-3 CC(=O)[O-].CC(=O)[O-].[Mg+2] 28.0 EU Method C.4-A DOC Die Away Ready 2 0.99
44 zinc(2+) diacetate 557-34-6 CC(=O)[O-].CC(=O)[O-].[Zn+2] 7.0 EU Method C.4-A DOC Die Away Ready 2 0.86
45 zinc(2+) diacetate 557-34-6 CC(=O)[O-].CC(=O)[O-].[Zn+2] 21.0 EU Method C.4-A DOC Die Away Ready 2 0.91
46 zinc(2+) diacetate 557-34-6 CC(=O)[O-].CC(=O)[O-].[Zn+2] 14.0 EU Method C.4-A DOC Die Away Ready 2 0.93
47 zinc(2+) diacetate 557-34-6 CC(=O)[O-].CC(=O)[O-].[Zn+2] 27.0 EU Method C.4-A DOC Die Away Ready 2 0.99
48 zinc(2+) ion diacetate 557-34-6 CC(=O)[O-].CC(=O)[O-].[Zn+2] 28.0 EU Method C.4-A DOC Die Away Ready 2 0.99
49 sodium hydrogen diacetate 126-96-5 CC(=O)O.CC(=O)[O-].[Na+] 7.0 EU Method C.4-A DOC Die Away Ready 1 0.86
50 sodium hydrogen diacetate 126-96-5 CC(=O)O.CC(=O)[O-].[Na+] 21.0 EU Method C.4-A DOC Die Away Ready 1 0.91
51 sodium hydrogen diacetate 126-96-5 CC(=O)O.CC(=O)[O-].[Na+] 14.0 EU Method C.4-A DOC Die Away Ready 1 0.93
52 sodium hydrogen diacetate 126-96-5 CC(=O)O.CC(=O)[O-].[Na+] 27.0 EU Method C.4-A DOC Die Away Ready 1 0.99
53 sodium hydrogen diacetate 126-96-5 CC(=O)O.CC(=O)[O-].[Na+] 28.0 EU Method C.4-A DOC Die Away Ready 1 0.99
54 bis(acetyloxy)(methyl)silyl acetate 4253-34-3 CC(=O)O[Si](C)(OC(C)=O)OC(C)=O 21.0 EU Method C.4-A DOC Die Away Ready 1 0.74
55 4-tert-butylphenol 98-54-4 CC(C)(C)c1ccc(O)cc1 28.0 EU Method C.4-A DOC Die Away Ready 2 0.98
56 2-tert-butylphenol 88-18-6 CC(C)(C)c1ccccc1O 28.0 EU Method C.4-A DOC Die Away Ready 2 0.98
57 2-methylpropan-2-ol 75-65-0 CC(C)(C)O 28.0 EU Method C.4-A DOC Die Away Ready 2 0.99
58 2,2,4-trimethylhexanedioic acid; 2,4,4-trimethylhexanedioic acid 53445-37-7 CC(CC(=O)O)CC(C)(C)C(=O)O 7.0 EU Method C.4-A DOC Die Away Ready 1 0.25
59 2,2,4-trimethylhexanedioic acid; 2,4,4-trimethylhexanedioic acid 53445-37-7 CC(CC(=O)O)CC(C)(C)C(=O)O 14.0 EU Method C.4-A DOC Die Away Ready 1 0.44
60 2,2,4-trimethylhexanedioic acid; 2,4,4-trimethylhexanedioic acid 53445-37-7 CC(CC(=O)O)CC(C)(C)C(=O)O 21.0 EU Method C.4-A DOC Die Away Ready 1 0.56
61 2,2,4-trimethylhexanedioic acid; 2,4,4-trimethylhexanedioic acid 53445-37-7 CC(CC(=O)O)CC(C)(C)C(=O)O 28.0 EU Method C.4-A DOC Die Away Ready 1 0.73
62 2,2,4-trimethylhexane-1,6-diamine 25513-64-8 CC(CCN)CC(C)(C)CN 28.0 EU Method C.4-A DOC Die Away Ready 1 0.07
63 bis(acetyloxy)(ethyl)silyl acetate 17689-77-9 CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O 21.0 EU Method C.4-A DOC Die Away Ready 1 0.74
64 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine 2855-13-2 CC1(C)CC(N)CC(C)(CN)C1.Cc1ccc(S(=O)(=O)O)cc1 28.0 EU Method C.4-A DOC Die Away Ready 1 0.08
65 N1,N6-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine 61260-55-7 CC1(C)CC(NCCCCCCNC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 28.0 EU Method C.4-A DOC Die Away Ready 1 0.13
66 4-hydroxy-2,2,6,6-tetramethylpiperidinoxyl 2226-96-2 CC1(C)CC(O)CC(C)(C)N1[O] 28.0 EU Method C.4-A DOC Die Away Ready 1 0.09
67 3,5,5-trimethylcyclohex-2-en-1-one 78-59-1 CC1=CC(=O)CC(C)(C)C1 28.0 EU Method C.4-A DOC Die Away Ready 1 0.95
68 3,5-dimethylaniline 108-69-0 Cc1cc(C)cc(N)c1 20.0 EU Method C.4-A DOC Die Away Ready 2 0.25
69 3,5-dimethylaniline 108-69-0 Cc1cc(C)cc(N)c1 28.0 EU Method C.4-A DOC Die Away Ready 2 0.95
70 Trisodium bis[3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-2-hydroxy-5-nitrobenzenesulphonato(3-)]cobaltate(3-) 84204-70-6 Cc1nn(-c2ccccc2)c2c1/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c1O[Co-]1(Oc3c(cc([N+](=O)[O-])cc3S(=O)(=O)[O-])/N=N/c3c(C)nn(-c4ccccc4)c3O1)O2.[Na+].[Na+].[Na+] 28.0 EU Method C.4-A DOC Die Away Ready 1 0.0
71 5-methylisoxazole-4-carboxylic acid 42831-50-5 Cc1oncc1C(=O)[O-] 28.0 EU Method C.4-A DOC Die Away Ready 1 0.9
72 2-(2-methylbutan-2-yl)phenol 3279-27-4 CCC(C)(C)c1ccccc1O 28.0 EU Method C.4-A DOC Die Away Ready 2 0.98
73 sodium [(2-methylpropoxy)methanethioyl]sulfanide 25306-75-6 CCC(C)OC(=S)S.[Na+] 28.0 EU Method C.4-A DOC Die Away Ready 1 0.9770000000000001
74 trichloro(propyl)silane 141-57-1 CCC[Si](Cl)(Cl)Cl 7.0 EU Method C.4-A DOC Die Away Ready 1 0.5
75 trichloro(propyl)silane 141-57-1 CCC[Si](Cl)(Cl)Cl 21.0 EU Method C.4-A DOC Die Away Ready 1 0.54
76 trichloro(propyl)silane 141-57-1 CCC[Si](Cl)(Cl)Cl 28.0 EU Method C.4-A DOC Die Away Ready 1 0.54
77 trichloro(propyl)silane 141-57-1 CCC[Si](Cl)(Cl)Cl 14.0 EU Method C.4-A DOC Die Away Ready 1 0.55
78 trichloro(propyl)silane 141-57-1 CCC[Si](Cl)(Cl)Cl 27.0 EU Method C.4-A DOC Die Away Ready 1 0.55
79 trimethoxy(propyl)silane 1067-25-0 CCC[Si](OC)(OC)OC 7.0 EU Method C.4-A DOC Die Away Ready 1 0.5
80 trimethoxy(propyl)silane 1067-25-0 CCC[Si](OC)(OC)OC 21.0 EU Method C.4-A DOC Die Away Ready 1 0.54
81 trimethoxy(propyl)silane 1067-25-0 CCC[Si](OC)(OC)OC 28.0 EU Method C.4-A DOC Die Away Ready 1 0.54
82 trimethoxy(propyl)silane 1067-25-0 CCC[Si](OC)(OC)OC 14.0 EU Method C.4-A DOC Die Away Ready 1 0.55
83 trimethoxy(propyl)silane 1067-25-0 CCC[Si](OC)(OC)OC 27.0 EU Method C.4-A DOC Die Away Ready 1 0.55
84 sodium 2-ethylhexyl sulfate 126-92-1 CCCCC(CC)COS(=O)(=O)[O-].[Na+] 28.0 EU Method C.4-A DOC Die Away Ready 1 0.97
85 hexyltrimethoxysilane 3069-19-0 CCCCCC[Si](OC)(OC)OC 7.0 EU Method C.4-A DOC Die Away Ready 1 0.5
86 hexyltrimethoxysilane 3069-19-0 CCCCCC[Si](OC)(OC)OC 21.0 EU Method C.4-A DOC Die Away Ready 1 0.54
87 hexyltrimethoxysilane 3069-19-0 CCCCCC[Si](OC)(OC)OC 28.0 EU Method C.4-A DOC Die Away Ready 1 0.54
88 hexyltrimethoxysilane 3069-19-0 CCCCCC[Si](OC)(OC)OC 14.0 EU Method C.4-A DOC Die Away Ready 1 0.55
89 hexyltrimethoxysilane 3069-19-0 CCCCCC[Si](OC)(OC)OC 27.0 EU Method C.4-A DOC Die Away Ready 1 0.55
90 4-(tridecan-3-yl)benzene-1-sulfonic acid 85536-14-7 CCCCCCCCCCCCc1ccccc1.CS(=O)(=O)O 28.0 EU Method C.4-A DOC Die Away Ready 1 0.94
91 3-(chlorodimethylsilyl)propyl 2-methylprop-2-enoate 24636-31-5 CCCOC(=O)/C(C)=C/[Si](C)(C)Cl 28.0 EU Method C.4-A DOC Die Away Ready 1 0.74
92 tetrasodium 5-({4-chloro-6-[ethyl(phenyl)amino]-1,3,5-triazin-2-yl}amino)-3-[(E)-2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate 130201-57-9 CCN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccc5c(S(=O)(=O)[O-])cccc5c4S(=O)(=O)[O-])c(O)c23)n1.[Na+].[Na+].[Na+].[Na+] 28.0 EU Method C.4-A DOC Die Away Ready 1 0.0
93 triethoxy(methyl)silane 2031-67-6 CCO[Si](C)(OCC)OCC 21.0 EU Method C.4-A DOC Die Away Ready 1 0.74
94 (3-aminopropyl)triethoxysilane 919-30-2 CCO[Si](CCCN)(OCC)OCC 28.0 EU Method C.4-A DOC Die Away Ready 1 0.67
95 (2-aminoethyl)[3-(triethoxysilyl)propyl]amine 5089-72-5 CCO[Si](CCCNCCN)(OCC)OCC 28.0 EU Method C.4-A DOC Die Away Ready 1 0.39
96 tetraethyl silicate 78-10-4 CCO[Si](OCC)(OCC)OCC 28.0 EU Method C.4-A DOC Die Away Ready 1 0.98
97 ethyl 2-(4-hydroxyphenoxy)propanoate 71301-98-9 CCOC(=O)[C@@H](C)Oc1ccc(O)cc1 15.0 EU Method C.4-A DOC Die Away Ready 1 0.175
98 ethyl 2-(4-hydroxyphenoxy)propanoate 71301-98-9 CCOC(=O)[C@@H](C)Oc1ccc(O)cc1 7.0 EU Method C.4-A DOC Die Away Ready 1 0.251
99 ethyl 2-(4-hydroxyphenoxy)propanoate 71301-98-9 CCOC(=O)[C@@H](C)Oc1ccc(O)cc1 21.0 EU Method C.4-A DOC Die Away Ready 1 0.698
100 ethyl 2-(4-hydroxyphenoxy)propanoate 71301-98-9 CCOC(=O)[C@@H](C)Oc1ccc(O)cc1 27.0 EU Method C.4-A DOC Die Away Ready 1 0.938

Note: 
Above table shows the first 100 entries of the dataset.
We are continuously increasing our dataset to improve the prediction accuracy.