10967/180 - QDB Compounds

QsarDB Repository

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

IDNamePBT_IndexDetails
1p,p'-DDT3.85View
4benzamide-1.09View
6parathion0.53View
9gamma-hexachlorocyclohexane2.02View
10ethoxyethane i-1.25View
11acetamide-2.5View
12dieldrin2.64View
13benzenamine-1.38View
14ethanethioamide-2.2View
15N,N-dimethylnitrous amide i-2.37View
161-naphthyl N-methylcarbamate i-0.05View
19acetic acid-2.29View
20benzoic acid-0.59View
222-propanol-3.08View
232-propanone-2.29View
24trichloromethane0.33View
25hexachloroethane2.32View
262-hydroxybenzoic acid-0.6View
271-propanol-2.94View
281-butanol-2.48View
291-pentanol-1.99View
30benzene-0.81View
31methoxychlor1.91View
32p,p'-DDE4.16View
33bromochloromethane-0.23View
37dichloromethane0.1View
392-methyl-2-propanol-1.93View
402,2-dichloropropanoic acid-0.4View
41pentachloroethane1.4View
422-methyl-1-propanol-2.48View
431,2-dichloropropane-0.01View
442-butanone-2.28View
45trichloroethene0.18View
462-propenoic acid-1.88View
47chloroacetic acid-1.37View
491,1,2,2-tetrachloroethane0.8View
50methyl 2-methylpropenoate i-1.45View
51diethyl benzene-1,2-dicarboxylate i0.25View
52dibutyl benzene-1,2-dicarboxylate i0.96View
53phenanthrene2.15View
54O2-benzyl O1-butyl benzene-1,2-dicarboxylate i0.77View
55N,N-diphenylnitrous amide i-0.35View
569H-fluorene2.03View
572,6-dimethylaniline i-0.09View
582,4,6-trichlorophenol1.01View
591-methyl-2-nitrobenzene-0.38View
602-nitrophenol-0.59View
611,2-benzenedicarboxylic acid-0.47View
622-methoxyphenol-0.68View
631-methylnaphthalene0.57View
64naphthalene0.46View
65quinoline-0.61View
662-naphthalenamine0.23View
671,1'-biphenyl i0.91View
69(2,4-dichlorophenoxy)acetic acid0.56View
704-(2,4-dichlorophenoxy)butanoic acid i0.66View
71benzo(b)thiophene1.04View
721,2-dimethylbenzene-0.01View
732-methylphenol-1.22View
741,2-dichlorobenzene1.39View
752-chloroaniline i-0.19View
762-methylaniline i-0.94View
771,2,4-trimethylbenzene0.6View
791,2,4,5-tetrachlorobenzene2.97View
802,4,5-trichlorophenol1.1View
81phenyloxirane-0.17View
821,2,3-trichloropropane0.33View
833-pentanone-1.78View
84(1-methylethyl)benzene0.29View
851-phenylethanone-0.19View
86nitrobenzene-0.63View
871-methyl-4-nitrobenzene-0.5View
884-nitrophenol-0.81View
89ethylbenzene0.05View
90ethenylbenzene-0.24View
91benzenemethanol-0.77View
92methoxybenzene-0.23View
93diphenyl ether i0.78View
95benzeneacetic acid-0.29View
962,4-dimethylphenol-0.19View
971,4-dimethylbenzene0.12View
981,4-dichlorobenzene1.63View
994-chloroaniline i-0.98View
1012-propenal-0.39View
1021,2-dichloroethane-0.25View
103propanenitrile-1.56View
1042-propenenitrile-0.87View
1052-propen-1-ol-0.89View
107chloro(methoxy)methane-2.05View
1092-pentanone-1.44View
110butanoic acid-1.69View
111ethenyl ethanoate i-1.44View
1124-methyl-2-pentanone-1.39View
1131,3-dimethylbenzene0.01View
1142,2'-dichlorodiisopropyl ether-0.57View
1151,3,5-trimethylbenzene0.88View
1161,3,5-trichlorobenzene2.25View
117bromobenzene0.82View
119methylbenzene-0.25View
1204-methylpyridine-0.31View
121chlorobenzene0.82View
123cyclohexanol-1.77View
124cyclohexanone-1.31View
125phenol-0.86View
1263-methylpyridine-0.13View
127propyl ethanoate i-1.24View
1301-butanamine-2.26View
132tetrahydrofuran-1.95View
133furan-0.98View
134thiophene-0.58View
1352-heptanone-0.95View
137(2-chloroethoxy)ethene-1.03View
140pyridine-0.3View
1411-hexanol-1.49View
1431-propoxypropane i-0.95View
1442,2'-dichloroethyl ether i-0.57View
1481-chloro-2-(2-chloroethoxymethoxy)ethane i-0.55View
150propoxur0.04View
152aldicarb-0.86View
1542-methylbenzoic acid-0.22View
1552-chlorobenzoic acid0.08View
156diphenylmethanone i-0.31View
157anthracene2.1View
1581,2-benzenediol-0.54View
1591,2,4-trichlorobenzene2.1View
1602,4-dichlorophenol-0.01View
1611-methyl-2,4-dinitrobenzene-0.35View
162N,N-dimethylbenzenamine-0.9View
163malathion-0.42View
165diphenylamine i0.42View
166propanal-2.52View
167butanal-1.63View
168butyl acetate i-0.9View
1691,4-dioxane-2.36View
1722-chloro-1,3-butadiene-0.36View
174dimethyl benzene-1,2-dicarboxylate i0.14View
175dibenzofuran1.54View
1761-naphthalenamine-0.42View
177dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate i-0.65View
179ethyl ethanoate i-1.04View
181hexanoic acid-1.03View
188parathion methyl0.41View
189aldrin2.45View
190delta-hexachlorocyclohexane1.88View
191diuron0.12View
192linuron0.15View
193diazinon0.97View
194fluorobenzene-0.57View
1961,2,3-trimethylbenzene0.88View
1972-methyl-4,6-dinitrophenol0.18View
1981,3-dichlorobenzene1.52View
201iodobenzene1.17View
2022-hexanone-1.34View
2032-propenyl acetate i-1.34View
205butyl formate i-1.32View
206pentachlorobenzene3.41View
2083-butenoic acid-1.6View
210pentyl acetate i-0.9View
2111,2,3,4-tetrachlorobenzene2.75View
2121,2,3,5-tetrachlorobenzene2.86View
214S-ethyl N,N-dipropylcarbamothioate i-0.74View
216carbofuran0.47View
2182-methoxy-2-methylpropane-1.55View
221dicamba0.72View
2233-chlorobiphenyl i2.47View
224diallate0.39View
225triallate0.32View
2262-methoxytetrachlorophenol1.76View
228o,p'-DDE3.87View
2292,8-dichlorodibenzofuran2.52View
2301-chloro-4-phenoxybenzene1.32View
231mecoprop0.28View
2342,3,4-trichlorobiphenyl i3.72View
2352,3,3',4',5'-pentachlorobiphenyl i5.02View
2362,2'-dichlorobiphenyl2.78View
2412,7-dichlorodibenzo-p-dioxin2.02View
2432,8-dichlorodibenzo-p-dioxin2.16View
2452-chlorodibenzo-p-dioxin1.85View
2461,2,4-trichlorodibenzo-p-dioxin2.32View
249metolachlor1.13View

Bibliography

  1. 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. http://dx.doi.org/10.1021/es061773b

  2. Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR & Combinatorial Science 2005, 24, 953–960. http://dx.doi.org/10.1002/qsar.200530123

  3. 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. http://dx.doi.org/10.1021/ci050212l