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Perfluorooctane Sulfonate - Screening Assessment Report
Appendix 1
| CAS No. | Common name | Chemical name | Molecular formula | PFOS (Catabol)b | PFOS (expert judg- ement) |
|---|---|---|---|---|---|
| N/A | PFOS anion | 1-Octanesulfonate , 1,1,2,2,3,3,4,4,5 ,5,6,6,7,7,8,8,8- heptadecafluoro- | C8F17SO3- | ||
| 1763-23-1 | PFOS acid (perfluoro octanesulfonic acid) (also called PFOSH) | 1-Octanesulfonic acid, 1,1,2,2,3,3 ,4,4,5,5,6,6,7,7, 8,8,8-heptadeca fluoro- | C8F17SO3H | Y | Y |
| 2795-39-3 | PFOS potassium (K+) salt | 1-Octanesulfonic acid, 1,1,2,2,3,3, 4,4,5,5,6,6,7,7,8 ,8,8-heptadecafluoro -, potassium salt | C8F17SO3K | Y | Y |
| 29081-56-9 | PFOS ammonium (NH4+) salt | 1-Octanesulfonic acid, 1,1,2,2,3,3 ,4,4,5,5,6,6,7,7, 8,8,8-heptadecafluoro- , ammonium salt | C8F17SO3NH4 | Y | Y |
| 29457-72-5 | PFOS lithium (Li+) salt | 1-Octanesulfonic acid, 1,1,2,2,3,3 ,4,4,5,5,6,6,7,7,8 ,8,8-heptadecafluoro- , lithium salt | C8F17SO3Li | Y | Y |
| 70225-14-8 | PFOS diethanolamine (DEA) salt | 1-Octanesulfonic acid, 1,1,2,2,3,3,4, 4,5,5,6,6,7,7,8,8,8 -heptadecafluoro-, compd. with 2,2- iminobis[ethanol] (1:1) | C8F17SO3NH (CH2CH2OH)2 | Y | Y |
| 307-35-7 | POSF | 1-Octanesulfonyl fluoride , 1,1,2,2,3,3,4,4,5 ,5,6,6,7,7,8,8,8- heptadecafluoro- | C8F18O2S | Y | Y |
| 1691-99-2 | N-EtFOSE alcohol | 1-Octanesulfonamide , N-ethyl-1,1,2,2,3,3 ,4,4,5,5,6,6,7,7,8,8 ,8-heptadecafluoro -N-(2-hydroxyethyl)- | C12H10F17NO3S | Y | Y |
| 4151-50-2 | N-EtFOSA | 1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3 ,4,4,5,5,6,6,7,7,8,8,8 -heptadecafluoro- | C10H6F17NO2S | Y | Y |
| 24448-09-7 | N-MeFOSE alcohol | 1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6 ,6,7,7,8,8,8-heptade cafluoro-N-(2-hydrox yethyl)-N-methyl- | C11H8F17NO3S | Y | Y |
| 31506-32-8 | N-MeFOSA | 1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6 ,6,7,7,8,8,8-heptadecafluoro -N-methyl- | C9H4F17NO2S | Y | Y |
| 25268-77-3 | N-MeFOSEA | 2-Propenoic acid, 2- [[(heptadecafluorooctyl) sulfonyl]methylamino] ethyl ester | C14H10F17NO4S | Y | Y |
| 423-82-5 | N-EtFOSEA | 2-Propenoic acid, 2-[ethyl[(heptadecafluoro octyl)sulfonyl]amino] ethyl ester | C15H12F17NO4S | Y | Y |
| 2250-98-8 | 1-Octanesulfonamide, N,N',N''-[phosphinyli dynetris(oxy-2,1-ethan ediyl)]tris[N-ethyl-1, 1,2,2,3,3,4,4,5,5,6,6, 7,7,8,8,8-heptadecafluoro- | C36H27F51N3O10 PS3 | Y | Y | |
| 2991-51-7 | Glycine, N-ethyl-N- [(heptadecafluoro octyl)sulfonyl]-, potassium salt | C12H8F17NO4 S•K | Y | Y | |
| 29117-08-6 | Poly(oxy-1,2-ethanediyl), a-[2-[ethyl[(heptadecafluoro octyl)sulfonyl]amino]ethyl]- w-hydroxy- | (C2H4O)nC12H10 F17NO3S | could not be modelled | Y | |
| 30381-98-7 | 1-Octanesulfonamide, N,N-[phosphinicobis (oxy-2,1-ethanediyl)] bis[N-ethyl-1,1,2,2,3, 3,4,4,5,5,6,6,7,7,8,8,8- heptadecafluoro-, ammonium salt | C24H19F34N2O8 PS2•H3N | Y | Y | |
| 38006-74-5 | 1-Propanaminium, 3-[[(heptadecafluoro octyl)sulfonyl]amino] -N,N,N-trimethyl-, chloride | C14H16F17N2 O2S•Cl | Y | Y | |
| 52550-45-5 | Poly(oxy-1,2-ethanediyl), a-[2-[[(heptadecafluoro octyl)sulfonyl] propylamino]ethyl]- ?-hydroxy- | (C2H4O)nC13 H12F17NO3S | could not be modelled | Y | |
| 56773-42-3 | Ethanaminium, N,N,N-triethyl-, salt with 1,1,2,2,3, 3,4,4,5,5,6,6,7,7, 8,8,8-heptadecafluoro -1-octanesulfonic acid (1:1) | C8H20N•C8F17 O3S | Y | Y | |
| 57589-85-2 | Benzoic acid, 2,3,4,5-tetrachloro -6-[[[3-[[(heptadeca fluorooctyl)sulfonyl] oxy]phenyl]amino] carbonyl]-, monopotassium salt | C22H6Cl4F17 NO6S•K | Y | Y | |
| 67939-88-2 | 1-Octanesulfonamide, N-[3-(dimethylamino)propyl] -1,1,2,2,3,3,4,4, 5,5,6,6,7,7,8,8,8 -heptadecafluoro- , monohydrochloride | C13H13F17N2O2 S•ClH | Y | Y | |
| 67969-69-1 | 1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4 ,4,5,5,6,6,7,7,8,8,8- heptadecafluoro-N-[ 2-(phosphonooxy)ethyl] -, diammonium salt | C12H11F17NO6 PS2•H3N | Y | Y | |
| 68298-11-3 | 1-Propanaminium, 3-[[(heptadecafluoro octyl)sulfonyl](3-sulfopropyl) amino]-N-(2-hydroxyethyl) -N,N-dimethyl-, hydroxide, inner salt | C18H23F17N2 O6S2 | Y | Y | |
| 68298-62-4 | 2-Propenoic acid, 2-[butyl[(heptadeca fluorooctyl)sulfonyl] amino]ethyl ester, telomer with 2- [butyl[(pentadeca fluoroheptyl)sulfonyl]amino]ethyl 2-propenoate, methyloxirane polymer with oxirane di-2-propenoate, methyloxirane polymer with oxirane mono- 2-propenoate and 1-octanethiol | (C17H16F17NO4 S•C16H16F15NO4 S•W99•W99)x •C8H18S | could not be modelled | Y | |
| 68298-78-2 | 2-Propenoic acid, 2-methyl-, 2-[[[[5-[[[2- [ethyl[(heptadeca fluorooctyl)sulfonyl] amino]ethoxy]carbonyl] amino]-2-methylphenyl] amino]carbonyl]oxy] propyl ester, telomer with butyl 2-propenoate, 2-[[[[5-[[[2-[ethyl[ (nonafluorobutyl) sulfonyl]amino] ethoxy]carbonyl]amino] -2-methylphenyl]amino] carbonyl]oxy]propyl 2 -methyl-2-propenoate, 2-[[[[5-[[[2-[ethyl[ (pentadecafluoroheptyl) sulfonyl]amino]ethoxy] carbonyl]amino]-2 -methylphenyl]amino] carbonyl]oxy]propyl 2-methyl-2-propenoate, 2-[[[[5-[[[2-[ethyl[(trideca fluorohexyl) sulfonyl]amino]ethoxy] carbonyl]amino]- 2-methylphenyl]amino] carbonyl]oxy]propyl 2-methyl-2-propenoate, 2-[[[[5-[[[2-[ethyl[ (undecafluoropentyl) sulfonyl]amino]ethoxy] carbonyl]amino]-2-methylphenyl] amino]carbonyl]oxy]propyl 2-methyl-2-propenoate, 2-[[(heptadecafluorooctyl) sulfonyl]methylamino] ethyl 2-propenoate, 2-[methyl[(nonafluorobutyl)sulfonyl] amino]ethyl 2-propenoate, 2-[methyl[(pentadecafluoroheptyl) sulfonyl]amino]ethyl 2-propenoate, 2-[methyl[(tridecafluorohexyl) sulfonyl]amino]ethyl 2-propenoate, 2-[methyl[(undecafluoropentyl) sulfonyl]amino]ethyl 2-propenoate and 1-octanethiol | (C28H28F17N3 O8S•C27H28F15 N3O8S•C26H28 F13N3O8S•C25 H28F11N3O8S•C24 H28F9N3O8S•C14 H10F17NO4S•C13 H10F15NO4S•C12 H10F13NO4S•C11 H10F11NO4S•C10 H10F9NO4S•C7 H12O2)x•C8H18S | could not be modelled | Y | |
| 68329-56-6 | 2-Propenoic acid, eicosyl ester, polymer with 2-[[(heptadecafluorooctyl) sulfonyl]methylamino]ethyl 2-propenoate, hexadecyl 2-propenoate, 2-[methyl[(nonafluorobutyl) sulfonyl]amino]ethyl 2-propenoate, 2-[methyl[ (pentadecafluoroheptyl) sulfonyl]amino]ethyl 2-propenoate, 2-[methyl[(tridecafluorohexyl) sulfonyl]amino]ethyl 2-propenoate, 2-[methyl[(undecafluoropentyl) sulfonyl]amino]ethyl 2-propenoate and octadecyl 2-propenoate | (C23H44O2•C21 H40O2•C19H36 O2•C14H10F17 NO4S•C13H10 F15NO4S•C12 H10F13NO4 S•C11H10F11 NO4S•C10H10 F9NO4S)x | could not be modelled | Y | |
| 68555-90-8 | 2-Propenoic acid, butyl ester, polymer with 2-[[(heptadecafluorooctyl) sulfonyl]methylamino]ethyl 2-propenoate, 2-[methyl[ (nonafluorobutyl)sulfonyl] amino]ethyl 2-propenoate, 2-[methyl[(pentadeca fluoroheptyl)sulfonyl] amino]ethyl 2-propenoate, 2-[methyl[(tridecafluorohexyl) sulfonyl]amino]ethyl 2-propenoate and 2-[methyl[(undecafluoro pentyl)sulfonyl] amino]ethyl 2-propenoate | (C14H10F17NO4 S•C13H10F15NO4 S•C12H10F13NO4 S•C11H10F11NO4 S•C10H10F9NO4 S•C7H12O2)x | could not be modelled | Y | |
| 68555-91-9 | 2-Propenoic acid, 2-methyl-, 2-[ethyl[ (heptadecafluorooctyl) sulfonyl]amino]ethyl ester, polymer with 2-[ethyl[(nonafluorobutyl) sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[ethyl[(pentadecafluoro heptyl)sulfonyl]amino] ethyl 2-methyl-2-prope noate, 2-[ethyl[(tridecaflu orohexyl)sulfonyl]amino] ethyl 2-methyl-2-propenoate, 2-[ethyl[(undecafluoropentyl) sulfonyl]amino]ethyl 2-methyl- 2-propenoate and octadecyl 2-methyl-2-propenoate | (C22H42O2•C16 H14F17NO4S•C15 H14F15NO4S•C14 H14F13NO4S•C13 H14F11NO4S•C12 H14F9NO4S)x | could not be modelled | Y | |
| 68555-92-0 | 2-Propenoic acid, 2-methyl-, 2-[[(heptadecafluorooctyl) sulfonyl]methylamino]ethyl ester, polymer with 2-[methyl [(nonafluorobutyl)sulfonyl]amino] ethyl 2-methyl-2-propenoate, 2-[methyl[(pentadecafluoroheptyl) sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[methyl[(tridecafluorohexyl) sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[methyl[(undecafluoropentyl) sulfonyl]amino]ethyl 2-methyl-2-propenoate and octadecyl 2-methyl-2-propenoate | (C22H42O2•C15 H12F17NO4S•C14 H12F15NO4S•C13 H12F13NO4S•C12 H12F11NO4S•C11 H12F9NO4S)x | could not be modelled | Y | |
| 68586-14-1 | 2-Propenoic acid, 2-[[(heptadecafluorooctyl) sulfonyl]methylamino]ethyl ester, telomer with 2-[methyl [(nonafluorobutyl)sulfonyl] amino]ethyl 2-propenoate, a-(2-methyl-1-oxo-2-propenyl) -?-hydroxypoly(oxy-1,2 -ethanediyl), a-(2-methyl- 1-oxo-2-propenyl)-w- [(2-methyl-1 -oxo-2-propenyl)oxy] poly(oxy-1,2-ethanediyl), 2-[methyl[(pentadecafluoro heptyl)sulfonyl]amino] ethyl 2-propenoate, 2-[methyl[(tridecafluoro hexyl)sulfonyl]amino] ethyl 2-propenoate, 2-[methyl[(undecafluoro pentyl)sulfonyl]amino] ethyl 2-propenoate and 1-octanethiol | (C14H10F17NO4 S•C13H10F15NO4 S•C12H10F13NO4 S•C11H10F11NO4 S•C10H10F9NO4 S•(C2H4O)nC8H10 O3•(C2H4O)nC4 H6O2)x•C8H18S | could not be modelled | Y | |
| 68649-26-3 | 1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4, 4,5,5,6,6,7,7,8,8,8 -heptadecafluoro-N- (2-hydroxyethyl)-, reaction products with N-ethyl-1,1,2,2,3, 3,4,4,4-nonafluoro- N-(2-hydroxyethyl) -1-butanesulfonamide, N-ethyl-1,1,2,2,3,3 ,4,4,5,5,6,6,7,7,7- pentadecafluoro- N-(2-hydroxyethyl)- 1-heptanesulfonamide, N-ethyl-1,1,2,2,3,3, 4,4,5,5,6,6,6- tridecafluoro-N- (2-hydroxyethyl)- 1-hexanesulfonamide, N-ethyl-1,1,2,2,3,3,4, 4,5,5,5-undecafluoro -N-(2-hydroxyethyl) -1-pentanesulfonamide, polymethylenepolyphenylene isocyanate and stearyl alc. | (C18H38O•C12 H10F17NO3S•C11 H10F15NO3S •C10 H10F13NO3 S •.CH10F11NO3 S•C8H10F9NO3 S•Unspecified)x | could not be modelled | Y | |
| 68867-62-9 | 2-Propenoic acid, 2-methyl-, 2-[ethyl[ (heptadecafluorooctyl) sulfonyl]amino]ethyl ester, telomer with 2-[ethyl[ (nonafluorobutyl)sulfonyl] amino]ethyl 2-methyl- 2-propenoate, 2-[ethyl[ (pentadecafluoroheptyl) sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[ethyl[(tridecafluorohexyl) sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[ethyl[(undecafluoro pentyl)sulfonyl]amino]ethyl 2-methyl-2-propenoate, 1-octanethiol and a-(1-oxo-2-propenyl)- ?-methoxypoly(oxy-1, 2-ethanediyl) | (C16H14F17NO4 S•C15H14F15NO4 S•C14H14F13NO4 S•C13H14F11NO4 S•C12H14F9NO4 S•(C2H4O)nC4H6O2)x •C8H18S | could not be modelled | Y | |
| 68877-32-7 | 2-Propenoic acid, 2-methyl-, 2-[ethyl[ (heptadecafluorooctyl) sulfonyl]amino]ethyl ester, polymer with 2-[ethyl[(nonafluorobutyl) sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[ethyl[(pentadecafluo roheptyl)sulfonyl] amino]ethyl 2-methyl- 2-propenoate, 2-[ethyl [(tridecafluorohexyl)sulfonyl] amino]ethyl 2-methyl- 2-propenoate, 2-[ethyl[(undecafluoropentyl) sulfonyl]amino] ethyl 2-methyl-2-propenoate and 2-methyl-1,3-butadiene | (C16H14F17NO4 S•C15 H14F15NO4S•C14 H14F13NO4S•C13 H14F11 NO4S•C12H14F9 NO4S•C5H8)x | could not be modelled | Y | |
| 68891-96-3 | Chromium, diaquatetrachloro [µ-[N-ethyl-N- [(heptadecafluorooctyl)sulfonyl] glycinato-O’:O“ ]]µ-hydroxybis (2-methylpropanol)di- | C18H28Cl4Cr2 F17NO9S | Y | Y | |
| 68958-61-2 | Poly(oxy-1,2-ethanediyl), a-[2-[ethyl[(heptadecafluoro octyl)sulfonyl]amino]ethyl]- w-methoxy- | (C2H4O)nC13 H12F17NO3S | could not be modelled | Y | |
| 70776-36-2 | 2-Propenoic acid, 2-methyl-, octadecyl ester, polymer with 1,1-dichloroethene, 2-[[(heptadecafluorooctyl) sulfonyl]methylamino]ethyl 2-propenoate, N-(hydroxymethyl)- 2-propenamide, 2-[methyl[( nonafluorobutyl)sulfonyl] amino]ethyl 2-propenoate, 2-[methyl[(pentadecafluoro heptyl)sulfonyl]amin o]ethyl 2-propenoate, 2-[methyl[(tridecafluorohexyl )sulfonyl]amino]ethyl 2-propenoate and 2-[methyl[(undecafluorop entyl)sulfonyl]amino]ethyl 2-propenoate | (C22H42O2•C14 H10F17NO4S•C13 H10F15NO4S•C12 H10F13NO4S•C11 H10F11NO4S•C10 H10F9NO4S•C4 H7NO2•C2H2Cl2)x | could not be modelled | Y | |
| 71487-20-2 | 2-Propenoic acid, 2-methyl-, methyl ester, polymer with ethenylbenzene, 2-[[(heptadecafluoro octyl)sulfonyl]methylamino] ethyl 2-propenoate, 2-[methyl[(nonafluoro butyl)sulfonyl]amino] ethyl 2-propenoate, 2-[methyl[(pentadecafluoro heptyl)sulfonyl]amino]ethyl 2-propenoate, 2-[methyl[ (tridecafluorohexyl)sulfonyl] amino]ethyl 2-propenoate, 2-[methyl[(undecafluoropentyl) sulfonyl]amino]ethyl 2-propenoate and 2-propenoic acid | (C14H10F17NO4 S•C13H10F15NO4 S•C12H10F13NO4 S•C11H10F11NO4 S•C10H10F9NO4 S•C8H8•C5H8O2 •C3H4O2)x | could not be modelled | Y | |
| 92265-81-1 | Ethanaminium, N,N, N-trimethyl-2-[(2-methyl-1- oxo-2-propenyl)oxy]-, chloride, polymer with 2-ethoxyethyl 2-propenoate, 2-[[(hepta decafluorooctyl)sulfonyl] methylamino]ethyl 2-propenoate and oxiranylmethyl 2-methyl-2-propenoate | (C14H10F17NO4 S•C9H18NO2•C7 H12O3•C7H10O3 •Cl)x | N | Y | |
| 94313-84-5 | Carbamic acid, [5- [[[2-[[(heptadecafluoro octyl) sulfonyl] methylamino] ethoxy]carbonyl] amino]-2-methylphenyl]-, 9-octadecenyl ester, (Z)- | C38H50F17N3 O6S | Y | Y | |
| 98999-57-6 | Sulfonamides, C7-8-alkane, perfluoro, N-methyl -N-[2-[(1-oxo-2-propenyl) oxy]ethyl], polymers with 2-ethoxyethyl acrylate, glycidyl methacrylate and N,N,N-trimethyl-2- [(2-methyl-1-oxo-propenyl) oxy]ethanaminium chloride | (C14H10F17NO4 S•C9H18NO2 •C7H12O3•C7 H10O3•Cl)x | could not be modelled | Y | |
| 178094-69-4 | 1-Octanesulfonamide, N-[3- (dimethyloxidoamino)propyl] -1,1,2,2,3,3,4,4,5,5,6,6,7, 7,8,8,8-heptadecafluoro-, potassium salt | C13H12F17N2O3 S•K | Y | Y | |
| N/A | 2-(Perfluoro-N-methyl- C4-8-1-alkanesulfonamido) ethyl esters of trimers of C18 unsaturated fatty acids | N/A | could not be modelled | Y | |
| 68909-15-9 | 2-Propenoic acid, eicosyl ester, polymers with branched octyl acrylate, 2-[[(heptadecafluoro octyl)sulfonyl]methylamino] ethyl acrylate, 2-[methyl[(nona fluorobutyl)sulfonyl]amino] ethyl acrylate, 2-[methyl[ (pentadecafluoroheptyl) sulfonyl]amino]ethyl acrylate, 2-[methyl[(tride cafluorohexyl)sulfonyl] amino]ethyl acrylate, 2-[methyl[(undecafluoropentyl) sulfonyl]amino]ethyl acrylate, polyethylene glycol acrylate Me ether and stearyl acrylate | (C23H44O2•C21 H40O2•C14H10 F17NO4S•C13H10 F15NO4S•C12H10 F13NO4S•C11H10 F11NO4S•C10H10 F9NO4S•(C2H4O)n C4H6O2 •Unspecified)x | could not be modelled | Y | |
| 148684-79-1 | Sulfonamides, C4-8-alkane, perfluoro, N-(hydroxyethyl)-N-methyl, reaction products with 1,6-diisocyanatohexane homopolymer and ethylene glycol | N/A | could not be modelled | Y | |
| 30295-51-3 | 1-Octanesulfonamide, N-[3-(dimethyloxidoamino) propyl]-1,1,2,2,3,3,4,4,5,5, 6,6,7,7,8,8,8-heptadecafluoro- | N/A | Y | Y | |
| 91081-99-1 | Sulfonamides, C4-8-alkane, perfluoro, N-(hydroxyethyl)- N-methyl, reaction products with epichlorohydrin, adipates (esters) | N/A | could not be modelled | Y | |
| N/A | Fatty acids, C18-unsatd., dimers, 2-[methyl[(perfluoro- C4-8-alkyl)sulfonyl]amino] ethyl esters | N/A | Y | Y | |
| 68081-83-4 | Carbamic acid, (4-methyl-1,3 -phenylene)bis-, bis[2-[ethyl [(perfluoro-C4-8-alkyl)sulfonyl] amino]ethyl] ester | Y | Y | ||
| 68608-14-0 | Sulfonamides, C4-8-alkane, perfluoro, N-ethyl-N-(hydroxyethyl), reaction products with 1,1'-methylenebis [4-isocyanatobenzene] | C15H10N2O2 •Unspecified | Y | Y | |
| 376-14-7 | 2-Propenoic acid, 2-methyl-, 2-[ethyl[ (heptadecafluorooctyl) sulfonyl]amino]ethyl ester | C16H14F17NO4 S | Y | Y | |
| 14650-24-9 | 2-Propenoic acid, 2-methyl-, 2-[[(heptadecafluorooctyl) sulfonyl]methylamino] ethyl ester | C15H12F17NO4 S | Y | Y | |
| 94133-90-1 | 1-Propanesulfonic acid, 3-[[3-(dimethylamino)propyl] [(heptadecafluorooctyl) sulfonyl]amino]-2-hydroxy-, monosodium salt | C16H19F17N2O6 S2•Na | Y | Y | |
| 127133-66-8 | 2-Propenoic acid, 2-methyl- , polymers with Bu methacrylate, lauryl methacrylate and 2- [methyl[(perfluoro- C4-8-alkyl)sulfonyl] amino]ethyl methacrylate | (C16H30O2 •C8H14O2•C4 H6O2)x | Y | Y | |
| 179005-06-2 | Sulfonamides, C4-8-alkane, perfluoro, N-[3- (dimethyloxidoamino)propyl], potassium salts | N/A | could not be modelled | Y | |
| 179005-07-3 | Sulfonamides, C4-8-alkane, perfluoro, N-[3- (dimethyloxidoamino)propyl] | N/A | could not be modelled | Y | |
| ROF | Residual Organic Fluorochemicals (impurities) | N/A | Y | Y |
a Notes:
1. References: Mekenyan et al. (2002); Purdy (2002a).
2. N/A = not available; Bu = butyl; Et = ethyl; Me = methyl.
3. This list is not necessarily an exhaustive list of all possible PFOS precursors.
b For each substance modelled, CATABOL generates a microbial metabolic pathway tree based upon the parent “query” structure and a prediction for biodegradability. The metabolic pathway tree module is based on a training data set primarily from the University of Minnesota Biocatalysis/Biodegradation database (UM-BBD) and expert knowledge. The metabolic tree contains the products of microbial biodegradation from the parent compound down to carbon dioxide and water or stable metabolites. Some of the chemicals could not be modelled by CATABOL due to the lack of SMILES notation.
The biodegradation simulator is based on a database of 742 substances tested by CITI (1992) using the Modified MITI Test (I), which follows the OECD 301C test methods and is one of six methods approved by the OECD for ready biodegradability. A more complete description of CATABOL modelling is provided in Robinson (2002).