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, 836-843.

180 compounds | Property PBT_Index: PBT Index i

ID	Name	PBT_Index	Details
1	p,p'-DDT	3.85	View
4	benzamide	-1.09	View
6	parathion	0.53	View
9	gamma-hexachlorocyclohexane	2.02	View
10	ethoxyethane i	-1.25	View
11	acetamide	-2.5	View
12	dieldrin	2.64	View
13	benzenamine	-1.38	View
14	ethanethioamide	-2.2	View
15	N,N-dimethylnitrous amide i	-2.37	View
16	1-naphthyl N-methylcarbamate i	-0.05	View
19	acetic acid	-2.29	View
20	benzoic acid	-0.59	View
22	2-propanol	-3.08	View
23	2-propanone	-2.29	View
24	trichloromethane	0.33	View
25	hexachloroethane	2.32	View
26	2-hydroxybenzoic acid	-0.6	View
27	1-propanol	-2.94	View
28	1-butanol	-2.48	View
29	1-pentanol	-1.99	View
30	benzene	-0.81	View
31	methoxychlor	1.91	View
32	p,p'-DDE	4.16	View
33	bromochloromethane	-0.23	View
37	dichloromethane	0.1	View
39	2-methyl-2-propanol	-1.93	View
40	2,2-dichloropropanoic acid	-0.4	View
41	pentachloroethane	1.4	View
42	2-methyl-1-propanol	-2.48	View
43	1,2-dichloropropane	-0.01	View
44	2-butanone	-2.28	View
45	trichloroethene	0.18	View
46	2-propenoic acid	-1.88	View
47	chloroacetic acid	-1.37	View
49	1,1,2,2-tetrachloroethane	0.8	View
50	methyl 2-methylpropenoate i	-1.45	View
51	diethyl benzene-1,2-dicarboxylate i	0.25	View
52	dibutyl benzene-1,2-dicarboxylate i	0.96	View
53	phenanthrene	2.15	View
54	O2-benzyl O1-butyl benzene-1,2-dicarboxylate i	0.77	View
55	N,N-diphenylnitrous amide i	-0.35	View
56	9H-fluorene	2.03	View
57	2,6-dimethylaniline i	-0.09	View
58	2,4,6-trichlorophenol	1.01	View
59	1-methyl-2-nitrobenzene	-0.38	View
60	2-nitrophenol	-0.59	View
61	1,2-benzenedicarboxylic acid	-0.47	View
62	2-methoxyphenol	-0.68	View
63	1-methylnaphthalene	0.57	View
64	naphthalene	0.46	View
65	quinoline	-0.61	View
66	2-naphthalenamine	0.23	View
67	1,1'-biphenyl i	0.91	View
69	(2,4-dichlorophenoxy)acetic acid	0.56	View
70	4-(2,4-dichlorophenoxy)butanoic acid i	0.66	View
71	benzo(b)thiophene	1.04	View
72	1,2-dimethylbenzene	-0.01	View
73	2-methylphenol	-1.22	View
74	1,2-dichlorobenzene	1.39	View
75	2-chloroaniline i	-0.19	View
76	2-methylaniline i	-0.94	View
77	1,2,4-trimethylbenzene	0.6	View
79	1,2,4,5-tetrachlorobenzene	2.97	View
80	2,4,5-trichlorophenol	1.1	View
81	phenyloxirane	-0.17	View
82	1,2,3-trichloropropane	0.33	View
83	3-pentanone	-1.78	View
84	(1-methylethyl)benzene	0.29	View
85	1-phenylethanone	-0.19	View
86	nitrobenzene	-0.63	View
87	1-methyl-4-nitrobenzene	-0.5	View
88	4-nitrophenol	-0.81	View
89	ethylbenzene	0.05	View
90	ethenylbenzene	-0.24	View
91	benzenemethanol	-0.77	View
92	methoxybenzene	-0.23	View
93	diphenyl ether i	0.78	View
95	benzeneacetic acid	-0.29	View
96	2,4-dimethylphenol	-0.19	View
97	1,4-dimethylbenzene	0.12	View
98	1,4-dichlorobenzene	1.63	View
99	4-chloroaniline i	-0.98	View
101	2-propenal	-0.39	View
102	1,2-dichloroethane	-0.25	View
103	propanenitrile	-1.56	View
104	2-propenenitrile	-0.87	View
105	2-propen-1-ol	-0.89	View
107	chloro(methoxy)methane	-2.05	View
109	2-pentanone	-1.44	View
110	butanoic acid	-1.69	View
111	ethenyl ethanoate i	-1.44	View
112	4-methyl-2-pentanone	-1.39	View
113	1,3-dimethylbenzene	0.01	View
114	2,2'-dichlorodiisopropyl ether	-0.57	View
115	1,3,5-trimethylbenzene	0.88	View
116	1,3,5-trichlorobenzene	2.25	View
117	bromobenzene	0.82	View
119	methylbenzene	-0.25	View
120	4-methylpyridine	-0.31	View
121	chlorobenzene	0.82	View
123	cyclohexanol	-1.77	View
124	cyclohexanone	-1.31	View
125	phenol	-0.86	View
126	3-methylpyridine	-0.13	View
127	propyl ethanoate i	-1.24	View
130	1-butanamine	-2.26	View
132	tetrahydrofuran	-1.95	View
133	furan	-0.98	View
134	thiophene	-0.58	View
135	2-heptanone	-0.95	View
137	(2-chloroethoxy)ethene	-1.03	View
140	pyridine	-0.3	View
141	1-hexanol	-1.49	View
143	1-propoxypropane i	-0.95	View
144	2,2'-dichloroethyl ether i	-0.57	View
148	1-chloro-2-(2-chloroethoxymethoxy)ethane i	-0.55	View
150	propoxur	0.04	View
152	aldicarb	-0.86	View
154	2-methylbenzoic acid	-0.22	View
155	2-chlorobenzoic acid	0.08	View
156	diphenylmethanone i	-0.31	View
157	anthracene	2.1	View
158	1,2-benzenediol	-0.54	View
159	1,2,4-trichlorobenzene	2.1	View
160	2,4-dichlorophenol	-0.01	View
161	1-methyl-2,4-dinitrobenzene	-0.35	View
162	N,N-dimethylbenzenamine	-0.9	View
163	malathion	-0.42	View
165	diphenylamine i	0.42	View
166	propanal	-2.52	View
167	butanal	-1.63	View
168	butyl acetate i	-0.9	View
169	1,4-dioxane	-2.36	View
172	2-chloro-1,3-butadiene	-0.36	View
174	dimethyl benzene-1,2-dicarboxylate i	0.14	View
175	dibenzofuran	1.54	View
176	1-naphthalenamine	-0.42	View
177	dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate i	-0.65	View
179	ethyl ethanoate i	-1.04	View
181	hexanoic acid	-1.03	View
188	parathion methyl	0.41	View
189	aldrin	2.45	View
190	delta-hexachlorocyclohexane	1.88	View
191	diuron	0.12	View
192	linuron	0.15	View
193	diazinon	0.97	View
194	fluorobenzene	-0.57	View
196	1,2,3-trimethylbenzene	0.88	View
197	2-methyl-4,6-dinitrophenol	0.18	View
198	1,3-dichlorobenzene	1.52	View
201	iodobenzene	1.17	View
202	2-hexanone	-1.34	View
203	2-propenyl acetate i	-1.34	View
205	butyl formate i	-1.32	View
206	pentachlorobenzene	3.41	View
208	3-butenoic acid	-1.6	View
210	pentyl acetate i	-0.9	View
211	1,2,3,4-tetrachlorobenzene	2.75	View
212	1,2,3,5-tetrachlorobenzene	2.86	View
214	S-ethyl N,N-dipropylcarbamothioate i	-0.74	View
216	carbofuran	0.47	View
218	2-methoxy-2-methylpropane	-1.55	View
221	dicamba	0.72	View
223	3-chlorobiphenyl i	2.47	View
224	diallate	0.39	View
225	triallate	0.32	View
226	2-methoxytetrachlorophenol	1.76	View
228	o,p'-DDE	3.87	View
229	2,8-dichlorodibenzofuran	2.52	View
230	1-chloro-4-phenoxybenzene	1.32	View
231	mecoprop	0.28	View
234	2,3,4-trichlorobiphenyl i	3.72	View
235	2,3,3',4',5'-pentachlorobiphenyl i	5.02	View
236	2,2'-dichlorobiphenyl	2.78	View
241	2,7-dichlorodibenzo-p-dioxin	2.02	View
243	2,8-dichlorodibenzo-p-dioxin	2.16	View
245	2-chlorodibenzo-p-dioxin	1.85	View
246	1,2,4-trichlorodibenzo-p-dioxin	2.32	View
249	metolachlor	1.13	View

Bibliography

Gramatica, P.; Papa, E. Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure. Environ. Sci. Technol. 2007, 41, 2833–2839. https://doi.org/10.1021/es061773b
Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR & Combinatorial Science 2005, 24, 953–960. https://doi.org/10.1002/qsar.200530123
Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow) . J. Chem. Inf. Model. 2005, 45, 1256–1266. https://doi.org/10.1021/ci050212l

10967/180 - QDB Compounds

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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, 836-843.

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