Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR Comb. Sci. 2005, 24, 8, 935–960.

238 compounds | Property LogBCF: Fish bioconcentration factor as logBCF

ID	Name	LogBCF	Details
1	1,2-Dichloroethane	0.3	View
2	Trichloromethane	0.78	View
3	1,1,2,2-Tetrachloroethane	0.9	View
4	Trichloroethylene	1.59	View
5	1,1,1-Trichloroethane	0.95	View
6	Tetrachloroethylene	1.74	View
7	Tetrachloromethane	1.48	View
8	Pentachloroethane	1.83	View
9	Hexachloroethane	2.92	View
10	1,1,2,3,4,4-Hexachloro-1,3-Butadiene	3.83	View
11	Benzene	0.64	View
12	Toluene	1.12	View
13	Styrene	1.13	View
15	o-Xylene	1.24	View
17	p-Xylene	1.27	View
18	p-Methylstyrene	1.5	View
20	Isopropylbenzene	1.55	View
21	2-Phenyldodecane	2.65	View
22	Octachlorostyrene	4.52	View
23	Naphthalene	1.64	View
24	Acenaphthylene	2.58	View
25	Acenaphthalene	2.59	View
26	Biphenyl	2.64	View
27	Anthracene	2.83	View
28	2-Methylnaphthalene	3.2	View
29	Fluorene	3.23	View
31	Benzo[a]pyrene	3.42	View
32	Pyrene	3.43	View
34	2-Chlorophenanthrene	3.63	View
35	9-Methylanthracene	3.66	View
36	Benzo[a]anthracene	4	View
38	1,2-Dichlorobenzene	2.48	View
39	1,4-Dichlorobenzene	2.52	View
40	1,3-Dichlorobenzene	2.65	View
41	1,2,3-Trichlorobenzene	3.11	View
42	1,2,4-Trichlorobenzene	3.26	View
43	1,2,3,5-Tetrachlorobenzene	3.36	View
44	1,3,5-Trichlorobenzene	3.38	View
45	1,2,4,5-Tetrachlorobenzene	3.76	View
47	Pentachlorobenzene	3.86	View
48	2,4,5-Trichlorotoluene	3.87	View
49	Hexachlorobenzene	4.26	View
50	Bromobenzene	1.7	View
51	1,3-Dibromobenzene	2.8	View
52	1,4-Dibromobenzene	2.83	View
53	Hexabromobenzene	3.04	View
54	1,2-Dibromobenzene	3.1	View
55	1,2,4-Tribromobenzene	3.66	View
56	1,2,4,5-Tetrabromobenzene	3.79	View
57	1,3,5-Tribromobenzene	3.85	View
58	Octachloronaphthalene	3.44	View
60	2-Monochloronaphthalene	3.63	View
61	1,8-Dichloronaphthalene	3.79	View
62	2,3-Dichloronaphthalene	4.04	View
64	1,2,3,4-Tetrachloronaphthalene	4.1	View
65	1,3,5,8-Tetrachloronaphthalene	4.4	View
66	1,3,7-Trichloronaphthalene	4.43	View
69	2,2'-Dichlorobiphenyl	3.26	View
70	4,4'-Dichlorobiphenyl	3.28	View
71	2,2',4,4',6-Pentachlorobiphenyl	3.37	View
72	2,4'-Dichlorobiphenyl	3.55	View
74	3,5-Dichlorobiphenyl	3.78	View
75	2,2',6,6'-Tetrachlorobiphenyl	3.85	View
76	3,3',4,4'-Tetrachlorobiphenyl	3.9	View
79	2,2',3,3',4,4',5,5',6,6'-Decachlorobiphenyl	4.02	View
84	2,4,4'-Trichlorobiphenyl	4.63	View
86	2,2',4,4',5,5'-Hexachlorobiphenyl	4.83	View
89	2,2',5,5'-Tetrachlorobiphenyl	4.87	View
90	2,2',4,4',6,6'-Hexachlorobiphenyl	4.93	View
92	2,2',3,3',4,4',5,5'-Octachlorobiphenyl	5.08	View
93	2,2',3,4,5'-pentachlorobiphenyl	5.38	View
96	2,2',3,3',6,6'-Hexachlorobiphenyl	5.43	View
98	2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl	5.71	View
102	2,2',3,3',5,5',6,6'-Octachlorobiphenyl	5.82	View
105	2,2',3,3',4,5,5',6-Octachlorobiphenyl	5.88	View
107	2,2',3,4,5,5',6'-Heptachlorobiphenyl	5.93	View
108	3,3',4,4',5,5'-Hexachlorobiphenyl	5.97	View
109	2,4,6-Tribromobiphenyl	3.93	View
110	2,2',4,4',6,6'-Hexabromobiphenyl	3.96	View
111	4,4'-Dibromobiphenyl	4.19	View
112	2,2',5,5'-Tetrabromobiphenyl	4.8	View
114	1,2,4-Trichlorodibenzo-p-dioxin	2.36	View
115	1,2,3,4-tetrachlorodibenzo-p-dioxin	2.55	View
116	Octachlorodibenzo-p-dioxin	2.76	View
117	2,8-Dichlorodibenzo-p-dioxin	2.82	View
118	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	3.16	View
119	1,2,3,4,7-Pentachlorodibenzo-p-dioxin	3.21	View
121	1,3,6,8-Tetrachlorodibenzo-p-dioxin	3.36	View
123	Dibenzo(1,4)dioxan	3.85	View
124	2,3,7,8-Tetrachlorodibenzo-p-dioxin	4.06	View
127	Octachlorodibenzofuran	2.94	View
128	Dibenzofuran	3.34	View
129	2,3,7,8-Tetrachlorodibenzofuran	3.53	View
130	1,2,3,4,6,7,8-Heptachlorodibenzofuran	3.62	View
131	2,3,4,7,8-Pentachlorodibenzofuran	4.03	View
132	4-Cyanophenol	0.91	View
137	4-Bromophenol	1.56	View
138	p-sec-Butyl phenol	1.57	View
139	Hydroquinone	1.6	View
140	2,6-Dibromo-4-Cyanophenol	1.67	View
141	4,6-Dichloroguaiacol	1.74	View
142	4-t-Butyl phenol	1.86	View
144	4,5-Dichloroguaiacol	2.03	View
145	2,3,5,6-Tetrachlorophenol	2.15	View
146	2,4-Dimethylphenol	2.18	View
147	2-Chlorophenol	2.33	View
149	2,4,6-Trichlorophenol	2.43	View
150	p-Nonyl phenol	2.45	View
151	Tetrachloroguaiacol	2.71	View
152	2,4,6-Tribromophenol	2.71	View
153	Pentachlorophenol	2.74	View
154	p-Dodecyl phenol	3.78	View
155	4-Chloroaniline	0.23	View
156	3-Chloroaniline	0.34	View
157	Aniline	0.41	View
159	Diphenylamine	1.48	View
160	3,4-Dichloroaniline	1.48	View
162	N-Phenyl-2-naphthylamine	2.17	View
165	2,3,4,5-Tetrachloroaniline	2.69	View
168	3,3'-Dichlorobenzidine	2.79	View
169	2,3,5,6-Tetrachloroaniline	3.03	View
171	Ethyl acetate	1.48	View
172	Dimethyl phthalate	1.76	View
173	Diethyl phthalate	2.07	View
174	Bis(2-ethylhexyl)phthalate	2.34	View
175	Deltamethrin	2.66	View
176	Fenvalerate	2.79	View
177	Benzyl butyl phthalate	2.89	View
178	Cypermethrin	2.91	View
179	Permethrin	3.39	View
180	2-t-Butoxy ethanol	-0.22	View
181	t-Butyl methyl ether	0.18	View
182	t-Butyl isopropyl ether	0.76	View
183	Bis(2-chloroethyl)ether	1.04	View
184	2,4,6-Trichloroanisole	2.94	View
185	2,4,6-Tribromoanisole	2.94	View
186	Methoxychlor	3.1	View
187	2,4,5-Trichlorodiphenyl ether	4.18	View
188	3,3',4,4'-Tetrachlorodiphenyl ether	4.51	View
189	2-Methyl-4,6-Dinitrophenol	0.16	View
193	3-Nitrophenol	1.4	View
194	2-Nitrophenol	1.6	View
198	4-Chloronitrobenzene	2	View
199	2,5-Dichloronitrobenzene	2.05	View
204	2,3,4-Trichloronitrobenzene	2.2	View
205	3,5-Dichloronitrobenzene	2.23	View
206	Pentachloronitrobenzene	2.4	View
207	2,4,6-Trichloronitrobenzene	2.88	View
208	Chlornitrofen	3.04	View
209	2,3,5,6-Tetrachloronitrobenzene	3.2	View
210	IBP	0.97	View
211	Phenthoate	1.56	View
212	Diazinon	1.8	View
213	Fenitrothion	2	View
214	Isofenphos	2.17	View
215	Disulfoton	2.37	View
216	Fenthion	2.68	View
217	EPN	3.05	View
218	Chlorpyriphos	3.18	View
219	Leptophos	3.78	View
220	5-Bromoindole	1.15	View
221	Carbaryl	1.22	View
222	Molinate	1.41	View
223	BPMC	1.41	View
224	Acrylonitrile	1.68	View
225	Thiobencarb	2.03	View
226	Acridine	2.61	View
227	Lindane	2.84	View
228	beta-BHC	2.86	View
229	alpha-BHC	2.95	View
230	Hexachlorocyclopentadiene	3.09	View
231	Xanthene	3.62	View
232	Dieldrin	3.71	View
233	Heptachlor	4.14	View
234	Heptachlor epoxide	4.16	View
235	o,p'-DDT	4.57	View
236	Chlordane	4.58	View
237	p,p'-DDE	4.71	View
238	p,p'-DDT	4.84	View
14	Ethylbenzene	1.19	View
16	m-Xylene	1.27	View
19	m-Methylstyrene	1.55	View
30	Phenanthrene	3.42	View
33	2-Methylphenanthrene	3.48	View
37	Chlorobenzene	1.85	View
46	1,2,3,4-Tetrachlorobenzene	3.77	View
59	1,4-Dichloronaphthalene	3.56	View
63	2,7-Dichloronaphthalene	4.04	View
67	1,3,5,7-Tetrachloronaphthalene	4.53	View
68	4-Chlorobiphenyl	2.69	View
73	2,4',5-Trichlorobiphenyl	3.75	View
77	2,2',4,4'-Tetrachlorobiphenyl	4.02	View
78	2,4,5-Trichlorobiphenyl	4.02	View
80	2,5-Dichlorobiphenyl	4.2	View
81	2,2',3,3'-Tetrachlorobiphenyl	4.23	View
82	2,3-Dichlorobiphenyl	4.25	View
83	2,2',5-Trichlorobiphenyl	4.27	View
85	2,3',4',5-Tetrachlorobiphenyl	4.77	View
87	2,2',3,5'-Tetrachlorobiphenyl	4.84	View
88	2,2',4,5'-Tetrachlorobiphenyl	4.84	View
91	2,2',4,5-Tetrachlorobiphenyl	5	View
94	2,2',4,5,5'-Pentachlorobiphenyl	5.4	View
95	2,2',3',4,5-Pentachlorobiphenyl	5.43	View
97	2,2',3,5,5',6'-Hexachlorobiphenyl	5.54	View
99	2,2',3,3',4,4'-Hexachlorobiphenyl	5.77	View
100	3,3',4,4',5-Pentachlorobiphenyl	5.81	View
101	2,2',3,4,5,5'-Hexachlorobiphenyl	5.81	View
103	2,2',3,4,4',5',6-Heptachlorobiphenyl	5.84	View
104	2,2',3,4,4',5-Hexachlorobiphenyl	5.88	View
106	2,2',3,3',4,4',5,6-Octachlorobiphenyl	5.92	View
113	2,7-Dichlorodibenzo-p-dioxin	2.13	View
120	1,2,3,7-Tetrachlorodibenzo-p-dioxin	3.24	View
122	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	3.54	View
125	1,2,3,7,8-Pentachlorodibenzo-p-dioxin	4.5	View
126	Benzo[b]furan	2.56	View
133	2-Methyl phenol	1.03	View
134	Phenol	1.24	View
135	3-Chlorophenol	1.25	View
136	2,4-Dichlorophenol	1.5	View
143	4,5,6-Trichloroguaiacol	1.97	View
148	3,4,5-Trichloroguaiacol	2.41	View
158	2-Chloroaniline	0.57	View
161	2,4-Dichloroaniline	1.98	View
163	2,3,4-Trichloroaniline	2.31	View
164	2,4,5-Trichloroaniline	2.61	View
166	3,4,5-Trichloroaniline	2.7	View
167	2,4,6-Trichloroaniline	2.73	View
170	2,3,4,5,6-Pentachloroaniline	3.17	View
190	4-Nitroaniline	0.64	View
191	2-Nitroaniline	0.91	View
192	3-Nitroaniline	0.92	View
195	2,4,5-Trichloronitrobenzene	1.84	View
196	3-Chloronitrobenzene	1.89	View
197	2,3,4,5-Tetrachloronitrobenzene	1.89	View
200	2,4-Dichloronitrobenzene	2.07	View
201	3,4-Dichloronitrobenzene	2.07	View
202	2-Chloronitrobenzene	2.1	View
203	2,3-Dichloronitrobenzene	2.16	View

Bibliography

Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR Comb. Sci. 2005, 24, 935–960. https://doi.org/10.1002/qsar.200530123
Gramatica, P.; Papa, E. QSAR Modeling of Bioconcentration Factor by Theoretical Molecular Descriptors. QSAR Comb. Sci. 2003, 22, 374–385. https://doi.org/10.1002/qsar.200390027
Lu, X.; Tao, S.; Hu, H.; Dawson, R. W. QSAR Modeling of Bioconcentration Factor by Theoretical Molecular Descriptors. Chemosphere 2000, 41, 1675–1688. https://doi.org/10.1016/S0045-6535(00)00050-3

10967/110 - QDB Compounds

QsarDB Repository

Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR Comb. Sci. 2005, 24, 8, 935–960.

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