REPOSITORY ABOUT GUIDELINES CITING BLOG

10967/181 - QDB Compounds

QsarDB Repository

Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

180 compounds | Property PBT_Index: PBT Index i

ID Name PBT_Index Details
1 p,p'-DDT 3.85 View
2 benzamide -1.09 View
3 parathion i 0.53 View
4 gamma-hexachlorocyclohexane 2.02 View
5 ethoxyethane i -1.25 View
6 acetamide -2.5 View
7 dieldrin 2.64 View
8 benzenamine -1.38 View
9 ethanethioamide -2.2 View
10 N,N-dimethylnitrous amide i -2.37 View
11 1-naphthyl N-methylcarbamate i -0.05 View
12 acetic acid -2.29 View
13 benzoic acid -0.59 View
14 2-propanol -3.08 View
15 2-propanone -2.29 View
16 trichloromethane 0.33 View
17 hexachloroethane 2.32 View
18 2-hydroxybenzoic acid -0.6 View
19 1-propanol -2.94 View
20 1-butanol -2.48 View
21 1-pentanol -1.99 View
22 benzene -0.81 View
23 methoxychlor 1.91 View
24 p,p'-DDE 4.16 View
25 bromochloromethane -0.23 View
26 dichloromethane 0.1 View
27 2-methyl-2-propanol -1.93 View
28 2,2-dichloropropanoic acid -0.4 View
29 pentachloroethane 1.4 View
30 2-methyl-1-propanol -2.48 View
31 1,2-dichloropropane -0.01 View
32 2-butanone -2.28 View
33 trichloroethene 0.18 View
34 2-propenoic acid -1.88 View
35 chloroacetic acid -1.37 View
36 1,1,2,2-tetrachloroethane 0.8 View
37 methyl 2-methylpropenoate i -1.45 View
38 diethyl benzene-1,2-dicarboxylate i 0.25 View
39 dibutyl benzene-1,2-dicarboxylate i 0.96 View
40 phenanthrene 2.15 View
41 O2-benzyl O1-butyl benzene-1,2-dicarboxylate i 0.77 View
42 N,N-diphenylnitrous amide i -0.35 View
43 9H-fluorene 2.03 View
44 2,6-dimethylaniline i -0.09 View
45 2,4,6-trichlorophenol 1.01 View
46 1-methyl-2-nitrobenzene i -0.38 View
47 2-nitrophenol i -0.59 View
48 1,2-benzenedicarboxylic acid -0.47 View
49 2-methoxyphenol -0.68 View
50 1-methylnaphthalene 0.57 View
51 naphthalene 0.46 View
52 quinoline -0.61 View
53 2-naphthalenamine 0.23 View
54 1,1'-biphenyl i 0.91 View
55 (2,4-dichlorophenoxy)acetic acid 0.56 View
56 4-(2,4-dichlorophenoxy)butyric acid i 0.66 View
57 benzo(b)thiophene 1.04 View
58 1,2-dimethylbenzene -0.01 View
59 2-methylphenol -1.22 View
60 1,2-dichlorobenzene 1.39 View
61 2-chloroaniline i -0.19 View
62 2-methylaniline i -0.94 View
63 1,2,4-trimethylbenzene 0.6 View
64 1,2,4,5-tetrachlorobenzene 2.97 View
65 2,4,5-trichlorophenol 1.1 View
66 phenyloxirane -0.17 View
67 1,2,3-trichloropropane 0.33 View
68 3-pentanone -1.78 View
69 (1-methylethyl)benzene 0.29 View
70 1-phenylethanone -0.19 View
71 nitrobenzene i -0.63 View
72 1-methyl-4-nitrobenzene i -0.5 View
73 4-nitrophenol i -0.81 View
74 ethylbenzene 0.05 View
75 ethenylbenzene -0.24 View
76 benzenemethanol -0.77 View
77 methoxybenzene -0.23 View
78 diphenyl ether i 0.78 View
79 benzeneacetic acid -0.29 View
80 2,4-dimethylphenol -0.19 View
81 1,4-dimethylbenzene 0.12 View
82 1,4-dichlorobenzene 1.63 View
83 4-chloroaniline i -0.98 View
84 2-propenal -0.39 View
85 1,2-dichloroethane -0.25 View
86 propanenitrile -1.56 View
87 2-propenenitrile -0.87 View
88 2-propen-1-ol -0.89 View
89 chloro(methoxy)methane -2.05 View
90 2-pentanone -1.44 View
91 butanoic acid -1.69 View
92 ethenyl ethanoate i -1.44 View
93 4-methyl-2-pentanone -1.39 View
94 1,3-dimethylbenzene 0.01 View
95 2,2'-dichlorodiisopropyl ether i -0.57 View
96 1,3,5-trimethylbenzene 0.88 View
97 1,3,5-trichlorobenzene 2.25 View
98 bromobenzene 0.82 View
99 methylbenzene -0.25 View
100 4-methylpyridine -0.31 View
101 chlorobenzene 0.82 View
102 cyclohexanol -1.77 View
103 cyclohexanone -1.31 View
104 phenol -0.86 View
105 3-methylpyridine -0.13 View
106 propyl ethanoate i -1.24 View
107 1-butanamine -2.26 View
108 tetrahydrofuran -1.95 View
109 furan -0.98 View
110 thiophene -0.58 View
111 2-heptanone -0.95 View
112 (2-chloroethoxy)ethene -1.03 View
113 pyridine -0.3 View
114 1-hexanol -1.49 View
115 1-propoxypropane i -0.95 View
116 2,2'-dichloroethyl ether i -0.57 View
117 1-chloro-2-(2-chloroethoxymethoxy)ethane i -0.55 View
118 propoxur 0.04 View
119 aldicarb -0.86 View
120 2-methylbenzoic acid -0.22 View
121 2-chlorobenzoic acid 0.08 View
122 diphenylmethanone -0.31 View
123 anthracene 2.1 View
124 1,2-benzenediol -0.54 View
125 1,2,4-trichlorobenzene 2.1 View
126 2,4-dichlorophenol -0.01 View
127 1-methyl-2,4-dinitrobenzene i -0.35 View
128 N,N-dimethylbenzenamine -0.9 View
129 malathion -0.42 View
130 diphenylamine i 0.42 View
131 propanal -2.52 View
132 butanal -1.63 View
133 butyl acetate i -0.9 View
134 1,4-dioxane -2.36 View
135 2-chloro-1,3-butadiene -0.36 View
136 dimethyl benzene-1,2-dicarboxylate i 0.14 View
137 dibenzofuran 1.54 View
138 1-naphthalenamine -0.42 View
139 dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate i -0.65 View
140 ethyl ethanoate i -1.04 View
141 hexanoic acid -1.03 View
142 parathion methyl i 0.41 View
143 aldrin 2.45 View
144 delta-hexachlorocyclohexane 1.88 View
145 diuron 0.12 View
146 linuron 0.15 View
147 diazinon 0.97 View
148 fluorobenzene -0.57 View
149 1,2,3-trimethylbenzene 0.88 View
150 2-methyl-4,6-dinitrophenol i 0.18 View
151 1,3-dichlorobenzene 1.52 View
152 iodobenzene 1.17 View
153 2-hexanone -1.34 View
154 2-propenyl acetate i -1.34 View
155 butyl formate i -1.32 View
156 pentachlorobenzene 3.41 View
157 3-butenoic acid -1.6 View
158 pentyl acetate i -0.9 View
159 1,2,3,4-tetrachlorobenzene 2.75 View
160 1,2,3,5-tetrachlorobenzene 2.86 View
161 S-ethyl N,N-dipropylcarbamothioate i -0.74 View
162 carbofuran 0.47 View
163 2-methoxy-2-methylpropane -1.55 View
164 dicamba 0.72 View
165 3-chlorobiphenyl i 2.47 View
166 diallate 0.39 View
167 triallate 0.32 View
168 2-methoxytetrachlorophenol 1.76 View
169 1-(2-chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethylene i 3.87 View
170 2,8-dichlorodibenzofuran 2.52 View
171 1-chloro-4-phenoxybenzene 1.32 View
172 mecoprop 0.28 View
173 2,3,4-trichlorobiphenyl i 3.72 View
174 2,3,3',4',5'-pentachlorobiphenyl i 5.02 View
175 2,2'-dichlorobiphenyl i 2.78 View
176 2,7-dichlorodibenzo-p-dioxin 2.02 View
177 2,8-dichlorodibenzo-p-dioxin 2.16 View
178 2-chlorodibenzo-p-dioxin i 1.85 View
179 1,2,4-trichlorodibenzo-p-dioxin 2.32 View
180 metolachlor 1.13 View

Bibliography

  1. Papa, E.; Gramatica, P. QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure. Green Chem. 2010, 12, 836. http://dx.doi.org/10.1039/b923843c