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ARCHIVED - Environmental Screening Assessment Report on Perfluorooctane Sulfonate
| CAS No. | Com- mon name | Chemical name | Molecular formula | PFOS (Cata bol)b | PFOS (expert judgment) |
|---|---|---|---|---|---|
| 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 octane- sulfonic acid) (also called PFOSH) | 1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5, 6,6,7,7,8,8,8-heptadecafluoro- | 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 | C8F17SO3 NH4 | 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 diethan olamine (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)- | C12H10F17 NO3S | 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- | C10H6F17 NO2S | 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-heptadecafluoro -N-(2-hydroxy ethyl)-N-methyl- | C11H8F17 NO3S | 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- | C9H4F17 NO2S | Y | Y |
| 25268-77-3 | N-Me FOSEA | 2-Propenoic acid, 2- [[(heptadecafluorooctyl) sulfonyl]methylamino]ethyl ester | C14H10F17 NO4S | 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''-[phosphiny lidynetris(oxy-2,1- ethanediyl)]tris[N-ethyl- 1,1,2,2,3,3,4,4,5,5,6,6, 7,7,8,8,8-heptadecafluoro- | C36H27F51N3 O10PS3 | Y | Y | |
| 2991-51-7 | Glycine, N-ethyl-N-[ (heptadecafluorooctyl) sulfonyl]-, potassium salt | C12H8F17NO4 S•K | Y | Y | |
| 29117-08-6 | Poly(oxy-1,2-ethanediyl), a-[2-[ethyl[(hepta decafluorooctyl)sulfonyl ]amino]ethyl]-w-hydroxy- | (C2H4O)nC12 H10F17NO3S | could not be modelled | Y | |
| 30381-98-7 | 1-Octanesulfonamide, N,N-[phosphinico bis(oxy-2,1-ethanediyl)] bis[N-ethyl-1,1,2, 2,3,3,4,4,5,5,6,6,7,7,8,8,8 -heptadecafluo ro-, ammonium salt | C24H19F34N2 O8PS2•H3N | Y | Y | |
| 38006-74-5 | 1-Propanaminium, 3- [[(heptadecafluorooctyl) sulfonyl]amino]-N,N,N -trimethyl-, chloride | C14H16F17N2 O2S•Cl | Y | Y | |
| 52550-45-5 | Poly(oxy-1,2-ethanediyl), a-[2-[[(heptadeca fluorooctyl)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 -heptadecafluo ro-1-octanesulfonic acid (1:1) | C8H20N•C8 F17O3S | Y | Y | |
| 57589-85-2 | Benzoic acid, 2,3,4,5- tetrachloro-6-[[[3-[[ (heptadecafluorooctyl) 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 | C13H13F17 N2O2S•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 | C12H11F17NO 6PS2•H3N | Y | Y | |
| 68298-11-3 | 1-Propanaminium, 3-[[ (heptadecafluorooctyl) sulfonyl](3-sulfopropyl) amino]-N-(2-hydro xyethyl)-N,N-dimethyl-, hydroxide, inner salt | C18H23F17 N2O6S2 | Y | Y | |
| 68298-62-4 | 2-Propenoic acid, 2-[butyl[ (heptadecafluorooctyl) sulfonyl]amino]ethyl ester, telomer with 2-[butyl[ (pentadecafluoroheptyl) sulfonyl]amino]ethyl 2-pro penoate, 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[ (heptadecafluorooctyl)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[(pentadeca- fluoroheptyl)sulfonyl] amino]ethoxy]carbonyl]amino] -2-methylphenyl] amino]carbonyl]oxy]propyl 2-methyl-2-propenoate, 2-[[[[5-[[[2-[ethyl[(tridecafluorohexyl) 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-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 | (C28H28F17 N3O8 S•C27H28 F15N3O8 S•C26H28 F13N3O8 S•C25H28 F11N3O8 S•C24H28 F9N3O8 S•C14H10 F17NO4 S•C13H10 F15NO4 S•C12H10 F13NO4 S•C11H10 F11NO4 S•C10H10 F9NO4 S•C7H12 O2)x•C8 H18S | could not be modelled | Y | |
| 68329-56-6 | 2-Propenoic acid, eicosyl ester , polymer with 2-[[(heptadecafl uorooctyl)sulfonyl]methylamino] ethyl 2-propenoate, hexadecyl 2-propenoate, 2-[methyl[(non afluorobutyl)sulfonyl]amino]ethyl 2-propenoate, 2-[methyl[(penta decafluoroheptyl) sulfonyl]amino]ethyl 2-pro penoate, 2-[methyl[ (tridecafluorohexyl)sulfonyl] amino]ethyl 2-propenoate, 2- [methyl[(undecafluoropentyl) sulfonyl]amino]ethyl 2-propenoate and octadecyl 2-propenoate | (C23H44 O2•C21H40 O2•C19H36O2 •C14H10 F17NO4 S•C13H10 F15NO4 S•C12H10 F13NO4 S•C11H10 F11NO4 S•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[ (pentadecafluoroheptyl) sulfonyl]amino] ethyl 2-propenoate, 2-[methyl[(tridecafluorohexyl) sulfonyl]amino]ethyl 2-propenoate and 2- [methyl[(undecafluoro pentyl)sulfonyl]amino] ethyl 2-propenoate | (C14H10F17 NO4S•C13 H10F15NO4 S•C12H10 F13NO4 S•C11H10F11 NO4S•C10 H10F9NO4 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[(pentadecafluoroheptyl) sulfonyl]amino] ethyl 2-methyl-2-propenoate, 2-[ethyl[(tridecafluorohexyl) sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[ethyl[(unde cafluoropentyl)sulfonyl] amino]ethyl 2- methyl-2-propenoate and octadecyl 2-methyl-2-propenoate | (C22H42O2• C16H14F17 NO4S•C15 H14F15NO4 S•C14H14 F13NO4S• C13H14F11 NO4S•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[(nonafluo robutyl)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 •C15H12F17 NO4S•C14 H12F15NO4 S•C13H12 F13NO4S• C12H12F11 NO4S•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[(pentadecafluo roheptyl)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 | (C14H10F17 NO4S•C13 H10F15NO4 S•C12H10 F13NO4S•C11 H10F11 NO4S•C10 H10F9NO4 S•(C2H4O)n C8H10 O3•(C2H4O)n C4H6O2)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-heptade cafluoro-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-pentade cafluoro-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-pentane sulfonamide, polymethylenepolyphenylene isocyanate and stearyl alc. | (C18H38O• C12H10F17 NO3S•C11 H10F15 NO3S •C10 H10F13 NO3S •. CH10F11 NO3S•C8 H10F9NO3 S•Unspecified)x | could not be modelled | Y | |
| 68867-62-9 | 2-Propenoic acid, 2-methyl-, 2-[ethyl[(heptade cafluorooctyl)sulfonyl]amino] ethyl ester, telomer with 2-[ethyl[ (nonafluorobutyl)sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[ethyl[(pentade cafluoroheptyl)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, 1-octanethiol and a-(1-oxo-2-propenyl)-?- methoxypoly(oxy-1,2-ethanediyl) | (C16H14F17 NO4S•C15 H14F15NO4 S•C14 H14F13NO4 S•C13 H14F11NO4 S•C12H14 F9NO4S• (C2H4O)nC4 H6O2)x•C8 H18S | could not be modelled | Y | |
| 68877-32-7 | 2-Propenoic acid, 2-methyl- , 2-[ethyl[(heptade cafluorooctyl)sulfonyl]amino] ethyl ester, polymer with 2-[ethyl[(nonafluorobutyl) sulfonyl]amino]ethyl 2-methyl-2-propenoate, 2-[ethyl[(pentadeca fluoroheptyl)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 | (C16H14F17 NO4S•C15 H14F15 NO4S•C14 H14F13 NO4S•C13 H14F11 NO4S•C12 H14F9NO4 S•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- | C18H28 Cl4Cr2F17 NO9S | Y | Y | |
| 68958-61-2 | Poly(oxy-1,2-ethanediyl), a-[2-[ethyl[(heptade cafluorooctyl)sulfonyl] amino]ethyl]-w-methoxy- | (C2H4O)n C13H12 F17NO3S | could not be modelled | Y | |
| 70776-36-2 | 2-Propenoic acid, 2-methyl-, octadecyl ester, polymer with 1,1-dichloroethene, 2-[[(heptade cafluorooctyl)sulfonyl] methylamino]ethyl 2- propenoate, N-(hydroxymethyl)- 2-propenamide, 2-[methyl[ (nonafluorobutyl) sulfonyl]amino] ethyl 2-propenoate, 2-[methyl[(pentadecafluoroheptyl) sulfonyl]amino]ethyl 2-propenoate, 2-[methyl [(tridecafluorohexyl)sulfonyl] amino]ethyl 2-propenoate and 2-[methyl[(undecafluoropentyl) sulfonyl]amino]ethyl 2-propenoate | (C22H42O2 •C14H10 F17NO4 S•C13H10 F15NO4 S•C12H10 F13NO4 S•C11H10 F11NO4 S•C10H10 F9NO4 S•C4H7 NO2•C2 H2Cl2)x | could not be modelled | Y | |
| 71487-20-2 | 2-Propenoic acid, 2-methyl-, methyl ester, polymer with ethenylbenzene, 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 2-propenoic acid | (C14H10F17 NO4S•C13 H10F15NO4 S•C12H10 F13NO4S• C11H10 F11 NO4 S•C10H10 F9NO4S•C8 H8•C5H8 O2•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-prope noate, 2-[[(heptadecafluo rooctyl)sulfonyl] methylamino]ethyl 2-propenoate and oxiranylmethyl 2-methyl-2-propenoate | (C14H10 F17NO4 S•C9H18 NO2•C7H12O3 •C7H10O3•Cl)x | N | Y | |
| 94313-84-5 | Carbamic acid, [5-[[[2-[[( heptadecafluorooctyl) sulfonyl]methylamino] ethoxy]carbonyl]amino] -2-methylphenyl]-, 9-octadecenyl ester, (Z)- | C38H50 F17N3O6S | 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 | C13H12F17N2 O3S•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-[[(heptadecafluorooctyl) sulfonyl]methylamino]ethyl acrylate, 2-[methyl[(nonafluorobutyl)sulfonyl] amino]ethyl acrylate, 2-[methyl[ (pentadecafluoroheptyl) sulfonyl]amino]ethyl acrylate, 2-[methyl[ (tridecafluorohexyl)sulfonyl]amino] ethyl acrylate, 2-[methyl[(unde cafluoropentyl) sulfonyl]amino]ethyl acrylate, polyethylene glycol acrylate Me ether and stearyl acrylate | (C23H44 O2•C21H40 O2•C14H10 F17NO4 S•C13H10 F15NO4 S•C12H10 F13NO4 S•C11H10 F11NO4 S•C10H10 F9NO4 S•(C2H4O) nC4H6 O2•Unspe- cified)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 epichlor ohydrin, 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] | C15H10 N2O2 •Unspe- cified | Y | Y | |
| 376-14-7 | 2-Propenoic acid, 2-methyl-, 2-[ethyl[ (heptadecafluorooctyl)sulfonyl] amino]ethyl ester | C16H14 F17NO4S | Y | Y | |
| 14650-24-9 | 2-Propenoic acid, 2-methyl-, 2- [[(heptadecafluorooctyl)sulfonyl] methylamino]ethyl ester | C15H12 F17NO4S | Y | Y | |
| 94133-90-1 | 1-Propanesulfonic acid, 3- [[3-(dimethylamino)propyl] [(heptadecafluorooctyl) sulfonyl]amino]-2-hydroxy-, monosodium salt | C16H19 F17N2 O6S2•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 | (C16H30 O2•C8H14 O2•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:
- References: Mekenyan et al. (2002); Purdy (2002a).
- N/A = not available; Bu = butyl; Et = ethyl; Me = methyl.
- 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).
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