Commit f5079eca authored by Emma Schymanski's avatar Emma Schymanski
Browse files

Added more PFAS TPs

From D'eon and Mabury paper, DOI: 10.1021/es070126x thanks to Parviel, with some minor modifications.
parent 8ae57276
......@@ -39,3 +39,6 @@ DTXSID5062760
DTXSID40440941
DTXSID3038939
DTXSID6067331
DTXSID90218051
DTXSID60874027
DTXSID7029904
......@@ -58,3 +58,6 @@ CKRXVVGETMYFIO-UHFFFAOYSA-N
AYLOUUCBACYHAB-UHFFFAOYSA-N
RRRXPPIDPYTNJG-UHFFFAOYSA-N
VIONGDJUYAYOPU-UHFFFAOYSA-N
AFWOYEYXUDHGHF-UHFFFAOYSA-N
MIABSAQIFYEDJP-UHFFFAOYSA-N
JJUBFBTUBACDHW-UHFFFAOYSA-N
......@@ -59,3 +59,6 @@ PubChem_CID,Name,SMILES,InChIKey,Synonym,DTXSID
10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,AYLOUUCBACYHAB-UHFFFAOYSA-N,"N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)sulfonyl]glycine",DTXSID40440941
69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,RRRXPPIDPYTNJG-UHFFFAOYSA-N,Perfluorooctanesulfonamide,DTXSID3038939
119688,6:2 FTSA,OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,VIONGDJUYAYOPU-UHFFFAOYSA-N,6:2 Fluorotelomer sulfonic acid,DTXSID6067331
3022253,8:2 diPAPS,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,AFWOYEYXUDHGHF-UHFFFAOYSA-N,8:2 Fluorotelomer phosphate diester,DTXSID90218051
10143739,8:2 monoPAPS,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,MIABSAQIFYEDJP-UHFFFAOYSA-N,8:2 Fluorotelomer phosphate monoester,DTXSID60874027
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,JJUBFBTUBACDHW-UHFFFAOYSA-N,8:2 Fluorotelomer alcohol,DTXSID7029904
......@@ -80,3 +80,7 @@ Predecessor_CID,Predecessor_Name,Predecessor_SMILES,Transformation,Successor_CID
10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Deacetylation,69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Deacetylation]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSAA to FOSA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSAA to PFOS in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,2,
69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Oxidation,74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSA to PFOS in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
3022253,8:2 diPAPS,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis,10143739,8:2 monoPAPS,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Sprague-Dawley rats - gut and bloodstream,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis]>OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 diPAPS to 8:2 monoPAPS,NA,API 4000 QTrap coupled to an Agilent 1100 autosampler (for blood samples) and Micromass Ultima coupled to a Waters 717 plus autosampler (for tissue samples),NA,1,
3022253,8:2 diPAPS,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Hydrolysis/Dephosphorylation,69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Phosphatase,Sprague-Dawley rats - gut and bloodstream,OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Hydrolysis/Dephosphorylation]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 diPAPS to 8:2 FTOH,NA,API 4000 QTrap coupled to an Agilent 1100 autosampler (for blood samples) and Micromass Ultima coupled to a Waters 717 plus autosampler (for tissue samples),NA,1 or 2,
10143739,8:2 monoPAPS,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Dephosphorylation,69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Phosphatase,Sprague-Dawley rats - gut and bloodstream,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Dephosphorylation]>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8:2 monoPAPS to 8:2 FTOH,NA,API 4000 QTrap coupled to an Agilent 1100 autosampler (for blood samples) and Micromass Ultima coupled to a Waters 717 plus autosampler (for tissue samples),NA,1,
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Metabolism,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.1021/es070126x,"JC D'eon and SA Mabury (2007) Environ. Sci. Technol., 41:13, 4799-4805",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Sprague-Dawley rats - bloodstream,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Metabolism]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O 8:2 FTOH to PFOA,NA,API 4000 QTrap coupled to an Agilent 1100 autosampler (for blood samples) and Micromass Ultima coupled to a Waters 717 plus autosampler (for tissue samples),,several,
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