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

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

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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.

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