Wastewater Treatment Plants As Chemical Observatories to Forecast Ecological and Human

Supplementary Material

Wastewater Treatment Plants as Chemical Observatories to Forecast Ecological and Human Health Risks of Manmade Chemicals

Arjun K. Venkatesan, Rolf U. Halden

Pages 28

Figures (1)

Supplemental Tables (12)

Figure S1. Classification of 123 chemicals detected in biosolids based on abundance in biosolids and on pH-adjusted (pH 4 and 12) n-octanol water partition coefficient (DOW). Numbers represent highly abundant chemicals: (1) BDE-209, (2) BTBPE, (3) BDE-99, (4) NP, (5) NP1EO, (6) NP2EO, (7) triclocarban, (8) triclosan, (9) azithromycin, (10) ciprofloxacin, (11) ofloxacin. The shaded region in the top right is populated by priority CECs of high abundance and high bioaccumulation potential. The change in pH (from 4 to 12) shows a shift of chemicals 4 and 8 from the priority region due to lack of bioaccumulation potential. However this prioritization approach holds valid for majority of CECs.

28

Table S1. PPCPs analytes, ions, retention time, and quantification references

Target Analyte / Retention Time (min) / Parent Ion Mass / Daughter Ion Mass / Quantified against
List 1
Sulfanilamide / 2.5 / 190 / 155.8 / 13C6-Sulfamethazine
Acetaminophen / 4.6 / 152.2 / 110 / 13C2-15N-Acetaminophen
Sulfadiazine / 6 / 251.2 / 156.1 / 13C6-Sulfamethazine
1,7-Dimethylxanthine / 6.9 / 181.2 / 124 / 13C3-Caffeine
Sulfathiazole / 7.7 / 256.3 / 156 / 13C6-Sulfamethoxazole
Sulfamerazine / 8.7 / 265 / 156 / 13C6-Sulfamethazine
Caffeine / 9.3 / 195 / 138 / 13C3-Caffeine
Lincomycin / 9.3 / 407.2 / 126 / 13C3-Trimethoprim
Sulfamethizole / 10 / 271 / 156 / 13C6-Sulfamethoxazole
Thiabendazole / 10 / 202.1 / 175.1 / d6-Thiabendazole
Trimethoprim / 10 / 291.2 / 230 / 13C3-Trimethoprim
Sulfamethazine / 10.1 / 279 / 156 / 13C6-Sulfamethazine
Cefotaxime / 10.2 / 456.4 / 396.1 / 13C3-Trimethoprim
Carbadox / 10.5 / 263.2 / 231.2 / 13C3-Trimethoprim
Ormetoprim / 10.5 / 275.3 / 259.1 / 13C3-Trimethoprim
Norfloxacin / 10.7 / 320 / 302 / 13C3 15N-Ciprofloxacin
Ofloxacin / 10.8 / 362.2 / 318 / 13C3 15N-Ciprofloxacin
Sulfachloropyridazine / 10.8 / 285 / 156 / 13C3-Sulfamethazine
Ciprofloxacin / 10.9 / 332.2 / 314.2 / 13C3 15N-Ciprofloxacin
Lomefloxacin / 11.2 / 352.2 / 308.1 / 13C3 15N-Ciprofloxacin
Sulfamethoxazole / 11.2 / 254 / 156 / 13C3-Sulfamethoxazole
Enrofloxacin / 11.5 / 360.2 / 316 / 13C3 15N-Ciprofloxacin
Sarafloxacin / 11.9 / 386.1 / 299 / 13C3 15N-Ciprofloxacin
Clinafloxacin / 12.1 / 366.3 / 348.1 / 13C3 15N-Ciprofloxacin
Digoxigenin / 12.6 / 391.2 / 355.2 / 13C3-Trimethoprim
Target Analyte / Retention Time (min) / Parent Ion Mass / Daughter Ion Mass / Quantified against
Oxolinic Acid / 13.1 / 262.1 / 244 / 13C3-Trimethoprim
Sulfadimethoxine / 13.2 / 311 / 156 / 13C6-Sulfamethoxazole
Diphenhydramine / 14.5 / 256.2 / 167 / 13C3-Trimethoprim
Penicillin G / 14.6 / 367.1 / 159.9 / 13C3-Trimethoprim
Azithromycin / 14.8 / 749.9 / 591.6 / 13C3-Trimethoprim
Flumequine / 15.2 / 262 / 173.7 / 13C3-Trimethoprim
Ampicillin / 15.3 / 350.3 / 160.2 / 13C3-Trimethoprim
Carbamazepine / 15.3 / 237.4 / 194.2 / 13C3-Trimethoprim
Diltiazem / 15.3 / 415.5 / 178 / 13C3-Trimethoprim
Penicillin V / 15.4 / 383.2 / 159.9 / 13C3-Trimethoprim
Tylosin / 16.3 / 916.6 / 772.5 / 13C3-Trimethoprim
Oxacillin / 16.4 / 434.1 / 160.2 / 13C3-Trimethoprim
Dehydronifedipine / 16.5 / 345.1 / 284.1 / 13C3-Trimethoprim
Digoxin / 16.6 / 798.5 / 651.3 / 13C3-Trimethoprim
Cloxacillin / 16.9 / 468.1 / 160.1 / 13C3-Trimethoprim
Fluoxetine / 16.9 / 310.1 / 148 / d5-Fluoxetine
Virginiamycin / 17.3 / 526.3 / 508.3 / 13C3-Trimethoprim
Clarithromycin / 17.5 / 748.9 / 158.2 / 13C6-Sulfamethazine
Erythromycin-H2O / 17.7 / 716.4 / 158 / 13C2-Erythromycin
Roxithromycin / 17.8 / 837.6 / 679 / 13C6-Sulfamethazine
Miconazole / 20.1 / 417 / 161 / 13C3-Trimethoprim
Norgestimate / 21.7 / 370.5 / 124 / 13C3-Trimethoprim
List 2
Minocycline / 5.1 / 458 / 441 / d6-Thiabendazole
Epitetracycline / 8.1 / 445.2 / 410.2 / d6-Thiabendazole
Epioxytetracycline / 8.6 / 461.2 / 426.2 / d6-Thiabendazole
Oxytetracycline / 9.4 / 461.2 / 426.2 / d6-Thiabendazole
Target Analyte / Retention Time (min) / Parent Ion Mass / Daughter Ion Mass / Quantified against
Tetracycline / 9.9 / 445.2 / 410.2 / d6-Thiabendazole
Demeclocycline / 11.7 / 465 / 430 / d6-Thiabendazole
Isochlortetracycline 1 / 11.9 / 479 / 462 / d6-Thiabendazole
Epichlortetracycline / 12 / 479 / 444 / d6-Thiabendazole
Chlortetracycline / 14.1 / 479 / 444 / d6-Thiabendazole
Doxycycline / 16.7 / 445.2 / 428.2 / d6-Thiabendazole
Epianhydrotetracycline / 17 / 427.2 / 409.8 / d6-Thiabendazole
Anhydrotetracycline / 18.8 / 427.2 / 409.8 / d6-Thiabendazole
Epianhydrochlortetracycline / 20.7 / 461.2 / 444 / d6-Thiabendazole
Anhydrochlortetracycline / 22.1 / 461.2 / 444 / d6-Thiabendazole
List 3
Hydrochlorathiazide / 2.3 / 296 / 268.8 / 13C-d3-Naproxen
Furosemide / 3.4 / 329 / 204.7 / 13C-d3-Naproxen
2-hydroxy-ibuprofen / 4.2 / 221.1 / 176.8 / 13C3-Ibuprofen
Bisphenol A / 6.5 / 227 / 211.9 / d6-Bisphenol A
Glipizide / 6.9 / 444.2 / 319 / d11-Glipizide
Naproxen / 7 / 228.9 / 168.6 / 13C-d3-Naproxen
Warfarin / 7.4 / 307 / 161 / d5-Warfarin
Glyburide / 8.8 / 492.1 / 169.8 / d3-Glyburide
Ibuprofen / 8.8 / 205.1 / 161.1 / 13C3-Ibuprofen
Gemfibrozil / 9.9 / 249 / 121 / d6-Gemfibrozil
Triclocarban / 10.1 / 312.9 / 159.7 / 13C6-Triclocarban
Triclosan / 10.2 / 286.8 / 35 / 13C12-Triclosan
List 4
Cotinine / 4 / 177 / 98 / d3-Cotinine
Cimetidine / 4.7 / 253.1 / 159 / d3-Cimetidine
Triamterene / 5.4 / 254.1 / 236.9 / d4-Clonidine
Target Analyte / Retention Time (min) / Parent Ion Mass / Daughter Ion Mass / Quantified against
Enalapril / 6.5 / 377.2 / 233.9 / d5-Enalapril
Oxycodone / 6.7 / 316.2 / 240.9 / d6-Oxycodone
Clonidine / 6.8 / 230 / 43.9 / d4-Clonidine
Amphetamine / 8.1 / 136.1 / 90.8 / d5-Amphetamine
Albuterol / 8.3 / 240 / 148 / d3-Albuterol
Codeine / 8.4 / 300.2 / 214.9 / d6-Codeine
Hydrocodone / 8.6 / 300.2 / 198.8 / d3-Hydrocodone
Atorvastatin / 8.9 / 559.3 / 440 / d5-Enalapril
Atenolol / 9 / 267.2 / 144.7 / d7-Atenolol
Ranitidine / 9 / 315 / 175.9 / d3-Albuterol
Metformin / 9.5 / 130.1 / 60.1 / d6-Metformin
List 5
Theophylline / 2.7 / 181.1 / 123.8 / 13C 15N2-Theophylline
Benzoylecgonine / 5.7 / 290.1 / 167.8 / d8-Benzoylecgonine
Metoprolol / 8.4 / 268.2 / 190.7 / d7-Metoprolol
Cocaine / 9.2 / 304.1 / 181.8 / d3-Cocaine
Meprobamate / 11.1 / 219 / 157.8 / d7-Metoprolol
10-hydroxy-amitriptyline / 12 / 294.2 / 215 / d7-Propranolol
Propranolol / 14.6 / 260.2 / 115.8 / d7-Propranolol
Prednisone / 16.6 / 359.2 / 341 / d7-Propranolol
Prednisolone / 17.5 / 361.2 / 343 / d7-Propranolol
Hydrocortisone / 17.6 / 363.2 / 120.7 / d4-Hydrocortisone
Desmethyldiltiazem / 18.8 / 401.2 / 177.8 / d4-Promethazine
Promethazine / 18.8 / 285.1 / 197.8 / d4-Promethazine
DEET / 20.6 / 192 / 118.6 / d7-DEET
Paroxetine / 20.6 / 330.2 / 191.8 / d6-Paroxetine
Norverapamil / 21 / 441.3 / 164.7 / d7-Propranolol
Target Analyte / Retention Time (min) / Parent Ion Mass / Daughter Ion Mass / Quantified against
Methylprednisolone / 21.4 / 375.2 / 357 / d2-Methylprednisolone
Verapamil / 21.4 / 455.3 / 164.8 / d6-Amitriptyline
Betamethasone / 21.7 / 393.2 / 355.1 / d6-Amitriptyline
Propoxyphene / 21.8 / 340.2 / 57.9 / d5-Propoxyphene
Amitriptyline / 22.4 / 278.2 / 232.8 / d6-Amitriptyline
Trenbolone / 22.5 / 271.2 / 198.7 / d5-Alprazolam
Benztropine / 22.9 / 308.2 / 166.7 / d3-Benztropine
Alprazolam / 23.3 / 309.1 / 280.9 / d5-Alprazolam
Amlodipine / 23.8 / 409.1 / 237.8 / d5-Norfluoxetine
Norfluoxetine / 24.7 / 296.1 / 133.7 / d5-Norfluoxetine
Sertraline / 26.4 / 306.1 / 274.8 / d7-Propranolol
Diazepam / 29.1 / 285.1 / 192.8 / d5-Diazepam
Valsartan / 31.8 / 436.2 / 235 / d5-Propoxyphene
Fluocinonide / 34.8 / 495.2 / 337 / d5-Alprazolam
Trenbolone acetate / 37.8 / 313.2 / 253 / d5-Alprazolam
Fluticasone propionate / 37.9 / 501.2 / 293 / d7-Metoprolol
Simvastatin / 40.1 / 419.3 / 285 / d5-Propoxyphene

Table S2. AP & APEOs analyte ions monitored and surrogates used

Analytes / Quantification Ion (M/Z) / Confirmation Ion (M/Z) / Surrogate
4-Nonylphenol / 177, 191, 163 / 135, 149, 205, 121 / 13C6-p-nonylphenol
4-Nonylphenol monoethoxylate / 221, 235, 249 / 135, 149, 163 / 13C6-p-nonylphenol
4-Nonylphenol diethoxylate / 135, 149, 293 / 265, 279, 163, 307 / 13C6-p-nonylphenol diethoxylate
4-n-Octylphenol / 206 / 248, 107 / 13C6-p-nonylphenol
Recovery standard
d10-Pyrene / 212 / 210 / -

Table S3. BFRs analytes, ions, retention time, and quantification references

Compound / IUPAC NO. / Retention Time (mm:ss) / Quantification Reference / Mass 1 (m1) / Mass 2 (m2) / m1/m2 ratio / Ion Ratio Limits
2,6-DiBDE / 10 / 15:48 / 13C12-BDE-15 / 325.9 / 327.9 / 0.51 / 0.43 - 0.59
2,4-DiBDE / 7 / 16:59 / 13C12-BDE-15 / 325.9 / 327.9 / 0.51 / 0.43 - 0.59
2,4’-DiBDE/3,3-DiBDE C / 8/11 / 17:32 / 13C12-BDE-15 / 325.9 / 327.9 / 0.51 / 0.43 - 0.59
3,4-DiBDE / 12 / 17:50 / 13C12-BDE-15 / 325.9 / 327.9 / 0.51 / 0.43 - 0.59
3,4’-DiBDE / 13 / 17:54 / 13C12-BDE-15 / 325.9 / 327.9 / 0.51 / 0.43 - 0.59
4,4’-DiBDE / 15 / 18:18 / 13C12-BDE-15 / 325.9 / 327.9 / 0.51 / 0.43 - 0.59
2,4,6-TrBDE / 30 / 20:26 / 13C12-BDE-28 / 405.8 / 407.8 / 1.03 / 0.88 - 1.18
2,4’,6-TrBDE / 32 / 21:45 / 13C12-BDE-28 / 405.8 / 407.8 / 1.03 / 0.88 - 1.18
2,2’,4-TrBDE / 17 / 22:11 / 13C12-BDE-28 / 405.8 / 407.8 / 1.03 / 0.88 - 1.18
2,3’,4-TrBDE / 25 / 22:17 / 13C12-BDE-28 / 405.8 / 407.8 / 1.03 / 0.88 - 1.18
2,4,4’-TrBDE/2’,3,4-TrBDE C / 28/33 / 22:49 / 13C12-BDE-28 / 405.8 / 407.8 / 1.03 / 0.88 - 1.18
3,3’,4-TrBDE / 35 / 23:14 / 13C12-BDE-28 / 405.8 / 407.8 / 1.03 / 0.88 - 1.18
3,4,4’-TrBDE / 37 / 23:41 / 13C12-BDE-28 / 405.8 / 407.8 / 1.03 / 0.88 - 1.18
2,4,4’,6'-TeBDE / 75 / 26:04 / 13C12-BDE-47/77 / 483.7 / 485.7 / 0.7 / 0.6 - 0.81
2,2’,4,6’-TeBDE / 51 / 26:12 / 13C12-BDE-47/77 / 483.7 / 485.7 / 0.7 / 0.6 - 0.81
2,2’,4,5’-TeBDE / 49 / 26:25 / 13C12-BDE-47/77 / 483.7 / 485.7 / 0.7 / 0.6 - 0.81
2,3’,4’,6-TeBDE / 71 / 26:33 / 13C12-BDE-47/77 / 483.7 / 485.7 / 0.7 / 0.6 - 0.81
2,2’,4,4’-TeBDE / 47 / 27:05 / 13C12-BDE-47 / 483.7 / 485.7 / 0.7 / 0.6 - 0.81
3,3’,4,5’-TeBDE / 79 / 27:26 / 13C12-BDE-47/77 / 483.7 / 485.7 / 0.7 / 0.6 - 0.81
2,3’,4,4’-TeBDE / 66 / 27:40 / 13C12-BDE-47/77 / 483.7 / 485.7 / 0.7 / 0.6 - 0.81
3,3’,4,4’-TeBDE / 77 / 28:34 / 13C12-BDE-77 / 483.7 / 485.7 / 0.7 / 0.6 - 0.81
2,2’,4,4’,6-PeBDE / 100 / 30:10 / 13C12 BDE-100 / 563.6 / 565.6 / 1.03 / 0.88 - 1.18
2,3’,4,4’,6-PeBDE/
2,3’,4,5,5’- PeBDE C / 119/120 / 30:28 / 13C12-BDE-99/100/126 / 563.6 / 565.6 / 1.03 / 0.88 - 1.18
2,2’,4,4’,5-PeBDE / 99 / 31:04 / 13C12-BDE-99 / 563.6 / 565.6 / 1.03 / 0.88 - 1.18
Compound / IUPAC NO. / Retention Time (mm:ss) / Quantification Reference / Mass 1 (m1) / Mass 2 (m2) / m1/m2 ratio / Ion Ratio Limits
2,3,4,5,6-PeBDE / 116 / 31:19 / 13C12-BDE-99/100/126 / 563.6 / 565.6 / 1.03 / 0.88 - 1.18
2,2’,3,4,4’-PeBDE / 85 / 32:34 / 13C12-BDE-99/100/126 / 563.6 / 565.6 / 1.03 / 0.88 - 1.18
3,3’,4,4’,5-PeBDE / 126 / 32:51 / 13C12-BDE-126 / 563.6 / 565.6 / 1.03 / 0.88 - 1.18
2,3,3’,4,4’-PeBDE / 105 / 33:08 / 13C12-BDE-99/100/126 / 563.6 / 565.6 / 1.03 / 0.88 - 1.18
2,2’,4,4’,6,6’-HxBDE / 155 / 32:50 / 13C12-BDE-153/154 / 641.5 / 643.5 / 0.77 / 0.65 - 0.89
2,2’,4,4’,5’,6-HxBDE / 154 / 33:28 / 13C12-BDE-154 / 641.5 / 643.5 / 0.77 / 0.65 - 0.89
2,2’,4,4’,5,5’-HxBDE / 153 / 34:3 / 13C12-BDE-153 / 641.5 / 643.5 / 0.77 / 0.65 - 0.89
2,2’,3,4,4’,6’-HxBDE / 140 / 35:20 / 13C12-BDE-153/154 / 641.5 / 643.5 / 0.77 / 0.65 - 0.89
2,2’,3,4,4’,5’-HxBDE/
2,3,4,4’,5,6-HxBDE C / 138/166 / 36:09 / 13C12-BDE-153/154 / 641.5 / 643.5 / 0.77 / 0.65 - 0.89
2,2’,3,3’,4,4’-HxBDE / 128 / 37:43 / 13C12-BDE-153/154 / 641.5 / 643.5 / 0.77 / 0.65 - 0.89
2,2',3,4,4',5’,6-HpBDE / 183 / 37:58 / 13C12-BDE-183 / 721.4 / 723.4 / 1.03 / 0.88 - 1.18
2,2’,3,4,4’,5,6-HpBDE / 181 / 39:40 / 13C12-BDE-183 / 721.4 / 723.4 / 1.03 / 0.88 - 1.18
2,3,3’,4,4’,5,6-HpBDE / 190 / 39:54 / 13C12-BDE-183 / 721.4 / 723.4 / 1.03 / 0.88 - 1.18
2,2’,3,4,4’,5,6,6’-OcBDE/ 2,2’,3,3’,4,4’,6,6’-OcBDE C / 204/197 / 41:44 / 13C12-BDE-197 / 799.4 / 801.3 / 0.82 / 0.7 - 0.94
2,2’,3,4,4’,5,5’,6-OcBDE / 203 / 42:15 / 13C12-BDE-197 / 799.4 / 801.3 / 0.82 / 0.7 - 0.94
2,3,3’,4,4’,5,5’,6-OcBDE / 205 / 43:07 / 13C12-BDE-197 / 799.4 / 801.3 / 0.82 / 0.7 - 0.94
2,2’,3,3’,4,5,5’,6,6’-NoBDE / 208 / 45:32 / 13C12-BDE-197 / 879.3 / 881.3 / 1.03 / 0.88 - 1.18
2,2’,3,3’,4,4’,5,6,6’-NoBDE / 207 / 45:52 / 13C12-BDE-197 / 879.3 / 881.3 / 1.03 / 0.88 - 1.18
2,2’,3,3’,4,4’,5,5’,6-NoBDE / 206 / 46:32 / 13C12-BDE-197 / 879.3 / 881.3 / 1.03 / 0.88 - 1.18
DeBDE / 209 / 50:20 / 13C12-BDE-209 / 957.2 / 959.2 / 0.86 / 0.73 - 0.99
Non-BDE
Compound / IUPAC NO. / Retention Time (mm:ss) / Quantification Reference / Mass 1 (m1) / Mass 2 (m2) / m1/m2 ratio / Ion Ratio Limits
PBEB / 23.37 / 13C6-HBB / 484.6 / 486.6 / 1.03 / 0.77-1.29
HBB / 25.52 / 13C6-HBB / 470.6 / 468.6 / 1.95 / 1.46-2.44
BTBPE / 38.59 / 13C12-BTBPE / 687.6 / 689.6 / 1.36 / 1.02–1.70
DBDPE / 53.35 / 13C14-DBDPE / 971.2 / 973.2 / 1.23 / 0.92-1.54

C Co-eluting congener

Table S4. PBBs analytes, ions, and quantification references

Native PBB / IUPAC No. / Quant. Ion / Conf. Ion / Ion Ratio / Surrogate
2-monoBB / 1 / 231.98 / 233.98 / 1.02 / 13C12-3,4,4’-Trichloro Biphenyl (TriCB)
3-MonoBB / 2 / 231.98 / 233.98 / 1.02 / 13C12 -3,4,4’-TriCB
4-MonoBB / 3 / 231.98 / 233.98 / 1.02 / 13C12 -3,4,4’-TriCB
2,4-DiBB / 7 / 309.89 / 311.89 / 0.51 / 13C12 -3,4,4’-TriCB
2,5-DiBB / 9 / 309.89 / 311.89 / 0.51 / 13C12 -3,4,4’-TriCB
2,6-DiBB / 10 / 309.89 / 311.89 / 0.51 / 13C12 -3,4,4’-TriCB
4,4’-DiBB / 15 / 309.89 / 311.89 / 0.51 / 13C12 -3,4,4’-TriCB
2,2’,5-TriBB / 18 / 309.89 / 311.89 / 1.02 / 13C12-2,3,3’,4,4’-PentaCB
2,3’,5-TriBB / 26 / 389.8 / 391.8 / 1.02 / 13C12-2,3,3’,4,4’-PentaCB
2,4,6-TriBB / 30 / 389.8 / 391.8 / 1.02 / 13C12-2,3,3’,4,4’-PentaCB
2,4’,5-TriBB / 31 / 389.8 / 391.8 / 1.02 / 13C12-2,3,3’,4,4’-PentaCB
3,4,5-TriBB / 38 / 389.8 / 391.8 / 1.02 / 13C12-2,3,3’,4,4’-PentaCB
2,2’,4,5’-TetraBB / 49 / 389.8 / 391.8 / 0.69 / 13C12 -2,2’,3,4,4’,5,5’-HeptaCB
2,2’,5,5’-TetraBB / 52 / 467.7 / 469.7 / 0.69 / 13C12 -2,2’,3,4,4’,5,5’-HeptaCB
2,2’,5,6’-TetraBB / 53 / 467.7 / 469.7 / 0.69 / 13C12 -2,2’,3,4,4’,5,5’-HeptaCB
3,3’,5,5’-TetraBB / 80 / 467.7 / 469.7 / 0.69 / 13C12 -2,2’,3,4,4’,5,5’-HeptaCB
2,2’,4,5,5’-PentaBB / 101 / 547.6 / 549.6 / 1.02 / 13C12 -2,2’,3,4,4’,5,5’-HeptaCB
2,2’,4,5’,6-PentaBB / 103 / 547.6 / 549.6 / 1.02 / 13C12 -2,2’,3,4,4’,5,5’-HeptaCB
2,2’,4,4’,5,5’-HexaBB / 153 / 625.5 / 627.5 / 0.77 / 13C12-22’33’44’55’66’-DecaCB
2,2’,4,4’,6,6’-HexaBB / 155 / 625.5 / 627.5 / 0.77 / 13C12-22’33’44’55’66’-DecaCB
3,3’,4,4’,5,5’-HexaBB / 169 / 625.5 / 627.5 / 0.77 / 13C12-22’33’44’55’66’-DecaCB
Labeled Surrogate Standard / Recovery Calculated Against
13C12 -3,4,4’-TriCB / 37L / 268.0 / 269.9 / 1.04 / 13C12-2,2’,5,5’-TetraCB
13C12-2,3,3’,4,4’-PentaCB / 105L / 337.9 / 339.9 / 1.55 / 13C12-2,2’,5,5’-TetraCB
13C12 -2,2’,3,4,4’,5,5’-HeptaCB / 180L / 405.8 / 407.8 / 1.05 / 13C12-2,2’,3,4,4’,5’-HexaCB
13C12-22’33’44’55’66’-DecaCB / 209L / 509.7 / 511.7 / 1.17 / 13C12-2,2’,3,4,4’,5’-HexaCB
Labeled Recovery Standard
13C12-2,2’,5,5’-TetraCB / 52L / 301.9 / 303.9 / 0.77
13C12-2,2’,3,4,4’,5’-HexaCB / 138L / 371.8 / 373.8 / 1.24

Table S5. HBCDD ions, and quantification references