Current predictor: Aerobic biodegradation

Last update: June 26, 2022

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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.