10967/146 - QDB Compounds

QsarDB Repository

Papa, E.; Kovarich, S.; Gramatica, P. Development, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers. QSAR Comb. Sci. 2009, 28, 790–796.

30 compounds | Property LogKoa: Octanol-air partition coefficient as logKoa

IDNameLogKoaDetails
11-bromo-2-phenoxybenzene i7.34View
21-bromo-3-phenoxybenzene i7.44View
72,4-dibromo-1-phenoxybenzene i8.36View
81-bromo-4-(2-bromophenoxy)benzene i8.45View
101,3-dibromo-2-phenoxybenzene i8.13View
121,2-dibromo-4-phenoxybenzene i8.52View
131-bromo-4-(3-bromophenoxy)benzene i8.54View
151-bromo-4-(4-bromophenoxy)benzene i8.61View
172,4-dibromo-1-(2-bromophenoxy)benzene i9.3View
211,2,3-tribromo-4-phenoxybenzene i9.37View
282,4-dibromo-1-(4-bromophenoxy)benzene i9.54View
301,3,5-tribromo-2-phenoxybenzene i8.94View
321,3-dibromo-2-(4-bromophenoxy)benzene i9.18View
351,2-dibromo-4-(3-bromophenoxy)benzene i9.48View
371,2-dibromo-4-(4-bromophenoxy)benzene i9.54View
472,4-dibromo-1-(2,4-dibromophenoxy)benzene i10.37View
662,4-dibromo-1-(3,4-dibromophenoxy)benzene i10.55View
691,3,5-tribromo-2-(3-bromophenoxy)benzene i10.04View
751,3,5-tribromo-2-(4-bromophenoxy)benzene i9.95View
771,2-dibromo-4-(3,4-dibromophenoxy)benzene i10.66View
821,2,3-tribromo-4-(2,3-dibromophenoxy)benzene i10.86View
851,2,3-tribromo-4-(2,4-dibromophenoxy)benzene i11.66View
991,2,4-tribromo-5-(2,4-dibromophenoxy)benzene i11.19View
1001,3,5-tribromo-2-(2,4-dibromophenoxy)benzene i11.13View
1191,3,5-tribromo-2-(3,4-dibromophenoxy)benzene i11.2View
1261,2,3-tribromo-5-(3,4-dibromophenoxy)benzene i11.97View
1531,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene i11.83View
1541,2,4-tribromo-5-(2,4,6-tribromophenoxy)benzene i11.92View
1561,2,3,4-tetrabromo-5-(3,4-dibromophenoxy)benzene i11.97View
1831,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)benzene i11.96View

Bibliography

  1. Gouin, T.; Harner, T. Modelling the environmental fate of the polybrominated diphenyl ethers. Environment International 2003, 29, 717–724. http://dx.doi.org/10.1016/s0160-4120(03)00116-8

  2. Harner, T.; Shoeib, M. Measurements of Octanol−Air Partition Coefficients ( K OA ) for Polybrominated Diphenyl Ethers (PBDEs): Predicting Partitioning in the Environment . Journal of Chemical & Engineering Data 2002, 47, 228–232. http://dx.doi.org/10.1021/je010192t

  3. Wania, F.; Lei, Y. D.; Harner, T. Estimating Octanol−Air Partition Coefficients of Nonpolar Semivolatile Organic Compounds from Gas Chromatographic Retention Times. Analytical Chemistry 2002, 74, 3476–3483. http://dx.doi.org/10.1021/ac0256033