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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.

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

  1. Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR Comb. Sci. 2005, 24, 935–960. http://dx.doi.org/10.1002/qsar.200530123

  2. Gramatica, P.; Papa, E. QSAR Modeling of Bioconcentration Factor by Theoretical Molecular Descriptors. QSAR Comb. Sci. 2003, 22, 374–385. http://dx.doi.org/10.1002/qsar.200390027

  3. Lu, X.; Tao, S.; Hu, H.; Dawson, R. W. QSAR Modeling of Bioconcentration Factor by Theoretical Molecular Descriptors. Chemosphere 2000, 41, 1675–1688. http://dx.doi.org/10.1016/S0045-6535(00)00050-3