Compiled Information for the Group 3 Extractables
| Information about the Extractable | Risk Index (RI), mg/day | Cramer Class | In Silicob Carc. Alert | |||
|---|---|---|---|---|---|---|
| Name | CAS Registry No. | Extractable | Surrogate | A | B | |
| N-Ethyl-4-methyl-benzenesulfonamidea | 80-39-7 | 15.8 | 3 | 3 | Neg | Neg |
| Hydroxystearic acid | 106-14-9 | 5.25 | 2 | 1 | Neg | Neg |
| 2,5-Dimethyl-2,5-hexanediol | 110-03-2 | 10.5 | 3 | 3 | Neg | Neg |
| 9,10-Dihydroxyoctadecanoic acid | 120-87-6 | 12.5 | 2 | 2 | Neg | Neg |
| 4-(1,1,3,3-tetramethylbutyl)phenola | 140-66-9 | 28.0 | 1 | N/A | Neg | Neg |
| Dihydro-5-tetradecyl-2(3H)-furanone | 502-26-1 | 130 | 2 | 2 | Neg | Neg |
| 2-Hydroxy-2-methylpropanoic acid | 594-61-6 | 15.4 | 3 | 3 | Neg | Neg |
| Methylenebutanedioic acid, dimethyl ester | 617-52-7 | 55.2 | 1 | 1 | Neg | Neg |
| 4-Ethoxybenzoic acid | 619-86-3 | 14.3 | 2 | 1 | Neg | Neg |
| 5-Nonanol | 623-93-8 | 15.8 | 2 | 2 | Neg | Neg |
| 10-Oxo-hexanoic acid, methyl ester | 628-97-7 | 35.0 | 1 | 1 | Neg | Neg |
| 1-[4-(1-Methylethyl)phenyl] ethanone | 645-13-6 | 56.0 | 1 | 1 | Neg | Neg |
| 5-Amino-2-cyanobenzotrifluoride | 654-70-6 | 3.35 | 3 | 3 | Posc | Neg |
| Palmitic acid, ethyl ester | 689-69-0 | 35.0 | 1 | 1 | Neg | Neg |
| Bicyclo[4.2.0]octa-1,3,5-triene | 694-87-1 | 3.85 | 1 | 1 | Neg | Neg |
| 10-Oxooctadecanoic acid, methyl ester | 870-10-0 | 49.0 | 1 | N/A | Neg | Neg |
| 224 | 1 | |||||
| 1,4-Diphenyl-1,3-butadiene | 886-65-7 | 70.0 | 3 | 3 | Neg | Neg |
| 2(3H)-Benzothiazole | 934-34-9 | 20.4 | 3 | 3 | Neg | Neg |
| 2-Methoxy-2-phenyl propane | 935-67-1 | 4.20 | 1 | 1 | Neg | Neg |
| Bis-(2-hydroxyethyl terephthalate) | 959-26-2 | 140 | 1 | 1 | Neg | Neg |
| 1,3-(1,1-dimethylethyl)-benzene | 1014-60-4 | 21.3 | 1 | 1 | Neg | Neg |
| 35.0 | 1 | |||||
| N-Ethyl-2-methyl-benzenesulfonamide | 1077-56-1 | 15.8 | 3 | 3 | Neg | Neg |
| 9,10-Dihydroxyoctadecanoic acid, methyl ester | 1115-01-1 | 12.5 | 2 | 2 | Neg | Neg |
| 1-Hydroxycyclohexanecarboxylic acid | 1123-28-0 | 53.2 | 3 | N/A | Neg | Neg |
| Mono-2-hydroethylterephthalate | 1137-99-1 | 140 | 1 | 1 | Neg | Neg |
| Octadecanoic acid, hexadecyl ester | 1190-63-2 | 101 | 1 | 1 | Neg | Neg |
| 2-Hexenoic acid | 1191-04-4 | 0.70 | 1 | 1 | Neg | Neg |
| 5-Hydroxy-octadecanoic acid, 8-lactone | 1227-51-6 | 56.0 | 1 | 2 | Neg | Neg |
| 1,1,1-Trimethyl-2,2,2-triphenyl disilane | 1450-18-6 | 1.40 | 3 | 3 | Neg | Neg |
| 4-Hydroxy-3-pentene-2-one | 1522-20-9 | 0.385 | 3 | 3 | Posd | Neg |
| Methylbutanedioic acid, dimethyl ester | 1604-11-1 | 35.0 | 1 | 1 | Neg | Pose |
| 9,10-Dihydroxyhexadecanoic acid | 1747-02-0 | 12.5 | 2 | 2 | Neg | Neg |
| Carbonic acid, dipentyl ester | 2050-94-4 | 10.2 | 1 | 1 | Neg | Neg |
| 9-Hexadecenoic acid | 2091-29-4 | 7.00 | 1 | 1 | Neg | Neg |
| 2-Hydroxy-2-methylpropanoic acid, methyl ester | 2110-78-3 | 0.88 | 3 | 2 | Neg | Neg |
| 2,4-Dimethylpentanedioic acid, dimethyl ester | 2121-68-8 | 7.00 | 1 | 1 | Neg | Neg |
| Linear polyethylene terephthalate dimer | 2144-69-6 | 140 | 1 | 1 | Neg | Neg |
| Terephthalic acid, ethylene ester | 2225-05-0 | 140 | 1 | 1 | N/A | N/A |
| 2-Hexen-1-ol | 2305-21-7 | 24.5 | 1 | 1 | Neg | Neg |
| 9-Oxononanoic acid | 2553-17-5 | 140 | 1 | 1 | Posf | Neg |
| Oxahexanoic acid, methyl ester | 2955-62-6 | 3.50 | 1 | 3 | Neg | Neg |
| 1-Methylsulfinyldodecane | 3079-30-9 | 3.07 | 3 | 1 | Neg | Neg |
| 1-Cyclohexene-1-ethanol | 3197-68-0 | 1.07 | 1 | N/A | Neg | Neg |
| Erythro-9,10-dihydroxyoctadecanoic acid | 3639-32-5 | 12.5 | 2 | 2 | Neg | Neg |
| Information about the Extractable | Risk Index (RI), mg/day | Cramer Class | In Silicoa Carc. Alert | |||
| Name | CAS Registry No. | Extractable | Surrogate | A | B | |
| 1,1-Diethoxypentane | 3658-79-5 | 35.0 | 1 | 1 | Neg | Neg |
| 1,1-Diethyoxyhexane | 3658-93-3 | 35.0 | 1 | 1 | Neg | Neg |
| Dibutyl silanediol | 3959-09-9 | 12.6 | 3 | 3 | Neg | Neg |
| Tributyleneglycol | 4161-33-5 | 20.6 | 1 | 2 | Neg | Neg |
| 2-Phenyl-1,2-propane diol | 4217-66-7 | 4.20 | 1 | 3 | Neg | Neg |
| 9,10-Dihydroxyoctadecanoic acid, ethyl ester | 4277-20-7 | 12.5 | 2 | 2 | Neg | Neg |
| 2-Methyl-5-methylenehexanoic acid, dimethyl ester | 4513-62-6 | 18.3 | 1 | 1 | Neg | Posb |
| Octadecanoic acid, dodecyl ester | 5303-25-3 | 101 | 1 | 1 | Neg | Neg |
| Heptadecanenitrile | 5399-02-0 | 70.0 | 3 | 3 | Neg | Neg |
| Benzoic acid, 2-ethylhexyl ester | 5444-75-7 | 35.0 | 1 | 1 | Neg | Posb |
| 2,4-Dimethyl-4-nitro-pentanoic acid, methyl ester | 5762-40-3 | 19.8 | 3 | N/A | Neg | Posb |
| Dimethylbenzaldehyde | 5779-95-3 | 19.6 | 1 | 1 | Posc | Neg |
| 3-Hydroxy-4-methyl-pentanoic acid | 5980-21-2 | 21.2 | 2 | 3 | Neg | Posb |
| Lauryl lactate | 6283-92-7 | 242 | 1 | 1 | Neg | Neg |
| 1-Octadecyl ether | 6297-03-6 | 5.25 | 1 | 1 | Neg | Neg |
| n-Heptyl hexanoate | 6976-72-3 | 2.80 | 1 | 1 | Neg | Neg |
| 2-Butanedioc acid, 1,4-bis(2-hydroxypropyl) ester | 10095-17-7 | 58.8 | 1 | 1 | Neg | Neg |
| Nitropentanoic acid, methyl ester | 10312-37-5 | 7.00 | 3 | 3 | Neg | Neg |
| 2,4-Dimethyl-5-oxo-pentanoic acid, methyl ester | 10348-62-6 | 7.00 | 1 | 1 | Posc | Posb |
| 4,4,6-Trimethyl-2-cyclohexen-1-one | 11395-73-8 | 45.5 | 2 | 3 | Posd | Neg |
| 4-Hydroxyhexanoic acid | 13532-38-2 | 53.4 | 2 | 3 | Neg | Neg |
| 3-Ethylheptanoic acid | 14272-47-0 | 2.80 | 1 | 1 | Neg | Neg |
| 4-Methoxy-3-methylphenol | 14786-82-4 | 1.29 | 1 | 1 | Neg | Neg |
| 1,4-Benzenedicarboxylic acid, 1-[2-[(4-carboxybenzoyl)oxy]ethyl] 4-[2-[[4-[(2-hydroxyethoxy)carbonyl]benzoyl]oxy]ethyl] ester (PET linear trimer) | 16958-96-6 | 140 | 1 | 1 | Neg | Neg |
| Octadecanoic acid, tetradecyl ester | 17661-50-6 | 101 | 1 | 1 | Neg | Neg |
| 3-Ethoxy-1,1,1,5,5,5-hexamethyl-3-(trimethylsiloxy) trisiloxane | 18030-67-6 | 3.50 | 3 | 3 | Neg | Neg |
| Eicosanoic acid, ethyl ester | 18281-05-5 | 49.0 | 1 | N/A | Neg | Neg |
| Dicyclohexylmethylsilanediol | 18295-72-2 | 3.50 | 3 | 3 | Neg | Neg |
| 3,4-Dimethyl-3-hexanol | 19550-08-4 | 20.9 | 3 | 1 | Neg | Posb |
| 2,5-Dimethyl-2-hexenedioic acid, dimethyl ester | 19550-59-5 | 18.3 | 1 | 1 | Neg | Posb |
| 2,3-Octanediol | 20653-90-1 | 140 | 2 | 2 | Neg | Neg |
| 1,2,3,5-Bis-O-(1-methylethylidene)-alpha-D-xylofuranose | 20881-04-3 | 16.8 | 3 | 3 | Neg | Neg |
| Tetradecanoic acid, 2-hydroxyethyl ester | 22122-18-5 | 35.0 | 1 | 1 | Neg | Neg |
| Methylethyl terephthalate | 22163-52-6 | 3.15 | 1 | 1 | Neg | Neg |
| t-Butyl-3-hydroxybutyl ether | 22419-28-9 | 14.0 | 2 | 3 | Neg | Neg |
| 3(p-Hydroxyphenyl)-lactic acid | 23508-35-2 | 12.7 | 1 | 1 | Neg | Neg |
| 6-Undecanol | 23708-56-7 | 21.0 | 2 | 1 | Neg | Neg |
| 1-(2-Hydroxy)-propyloctanoic acid | 23794-30-1 | 1.40 | 1 | 1 | Neg | Neg |
| Citraconic acid, bis-(2-hydroxypropyl) ester | 24429-30-9 | 9.24 | 1 | 1 | Neg | Neg |
| 8,11-Dimethyl-2,9,10-trioxa-6-azonia-1-boratatricyclo[4.33.0(1,60]-dodecane | 27664-58-0 | 50.4 | 3 | 3 | N/A | N/A |
| 9,10-Dihydroxyhexadecanoic acid | 29242-09-9 | 12.5 | 2 | 2 | Neg | Neg |
| 9,10-Dihydroxyoctadecanedioic acid, monoethyl ester | 31535-15-6 | 12.5 | 3 | 2 | Neg | Neg |
| Information about the Extractable | Risk Index (RI), mg/day | Cramer Class | In Silicoa Carc. Alert | |||
| Name | CAS Registry No. | Extractable | Surrogate | A | B | |
| 2-Hydroxypropyl acrylate | 32029-53-1 | 1.75 | 3 | 1 | Neg | Neg |
| Poly[imino(1,6-dioxo-1,6-hexanediyl)imino-1,6-hexanediyl] (Nylon 66 hexamer) | 32131-17-2 | 11.3 | 3 | 3 | Neg | Posb |
| 2-Hydroxy-2-methylbutanoic acid, methyl ester | 32793-34-3 | 42.6 | 3 | 1 | Neg | Posb |
| 2,4-Dimethyl-4-pentenoic acid, methyl ester | 34998-29-3 | 7.00 | 1 | 1 | Neg | Posb |
| 35.0 | 1 | |||||
| 10-Oxo-undecanoic acid, ethyl ester | 36651-38-4 | 35.0 | 1 | N/A | Neg | Neg |
| 4-Hexyloxyphenyl-4'-hexyloxybenzoate | 38454-31-8 | 3.50 | 2 | 1 | Neg | Neg |
| Chlorodimethylsilanol | 44127-81-3 | 5.25 | 3 | 3 | Neg | Neg |
| Nonanoic acid, butyl ester | 50623-57-9 | 56.0 | 1 | 1 | Neg | Neg |
| 2,4,6-Trimethyl-1,3,5-cyclohexanetricarboxylic acid | 54120-00-2 | 48.3 | 1 | 1 | Neg | Neg |
| 4-Tetradecane | 54322-28-0 | 70.0 | 1 | 1 | Neg | Neg |
| 1,1-Diethoxynonane | 54815-13-3 | 35.0 | 1 | 1 | Neg | Neg |
| 1-Phenyl-1,3,5-hexatriene | 54826-11-8 | 1.47 | 2 | 1 | Neg | Neg |
| 1,1-Diethoxyoctane | 54889-48-4 | 35.0 | 1 | 1 | Neg | Neg |
| 1,3-Dimethyl-3-butenyl-benzene | 56851-51-5 | 16.0 | 2 | 2 | Neg | Neg |
| 2-[1-(4-Cyano-1,2,3,4-tetrahydronapthyl)]propanenitrile | 57964-39-3 | 4.12 | 3 | N/A | Neg | Neg |
| 1.75 | 3 | Neg | Neg | |||
| 2-[1-(4-Cyano-1,2,3,4-tetrahydronapthyl)]propanenitrile | 57964-40-6 | 4.12 | 3 | N/A | Neg | Neg |
| 1.75 | 3 | Neg | Neg | |||
| 1,4,7-Trioxacyclotridecane-8,13-dione | 58984-19-3 | 47.6 | 3 | 1 | Neg | Neg |
| Tetrabutyleneglycol | 61136-07-0 | 20.6 | 1 | 2 | Neg | Neg |
| Pentabutyleneglycol | 61136-08-1 | 20.6 | 1 | 2 | Neg | Neg |
| Terephthalic acid, methyl-2-ethylhexyl ester | 63468-13-3 | 5.53 | 2 | 1 | Neg | Posb |
| 9,10-Dihydroxyoctadecanoic acid, 1,18-dimethyl ester | 67852-29-3 | 12.5 | 2 | 2 | Neg | Neg |
| Hexabutyleneglycol | 68936-02-7 | 20.6 | 1 | 2 | N/A | N/A |
| 2,4-Dimethyl-heptanedioic acid, dimethyl ester | 72719-04-1 | 33.6 | 1 | 1 | Neg | Posb |
| 4-Oxononanal | 74327-29-0 | 1.21 | 1 | 3 | Posc | Neg |
| 2-Methyl-2,2-dimethyl-1-(2-hydroxy-1-methylethyl) propyl propanoate | 74367-33-2 | 22.4 | 1 | 1 | Neg | Posb |
| 2-Methyl-3-hydroxy-2,4,4-trimethylpentyl propanoate | 74367-34-3 | 22.4 | 1 | 1 | Neg | Posb |
| Diisobutyric acid, 1-tert-butyl-2-methyl-1,3 propanediyl ester | 74381-40-1 | 22.4 | 1 | 1 | Neg | Posb |
| 2-Methyl-3-methylenecyclopentene-carboxylic acid, methyl ester | 74764-25-3 | 22.9 | 1 | 1 | Neg | Neg |
| 2,4,5,6,7,7a-hexahydro-4,4,7a-trimethyl-cis-benzofuranmethanol | 77384-15-7 | 0.53 | 3 | N/A | Neg | Neg |
| trans-1,2-Cyclopentanedicarboxylic acid, dimethyl ester | 80656-12-8 | 19.8 | 1 | N/A | Neg | Neg |
| N-(1-cyano-1-methylethyl)isobutyramide | 84213-57-0 | 11.2 | 3 | 3 | Neg | Neg |
| 2-(Hexyloxy)-N,N-dipropyl acetamide | 86520-57-2 | 131 | 3 | 3 | Neg | Neg |
| 3-Methyl-2,4-octadienoic acid, methyl ester | 91057-12-4 | 19.8 | 1 | N/A | Neg | Neg |
| 4-(Hydroxymethyl)cyclohexane-carboxaldehyde | 92385-32-5 | 29.0 | 1 | 1 | Posc | Neg |
| Carbonic acid, propyl ester diester with 1,4-butanediol | 96620-38-1 | 10.2 | 1 | 1 | N/A | N/A |
| Cyclopentane carboxylic acid, octyl ester | 100912-19-4 | 0.91 | 1 | 3 | Neg | Neg |
| 2.03 | 1 | 1 | ||||
| Information about the Extractable | Risk Index (RI), mg/day | Cramer Class | In Silicoa Carc. Alert | |||
| Name | CAS Registry No. | Extractable | Surrogate | A | B | |
| 2-Hydroxydecanedioic acid | 103963-71-9 | 0.35 | 2 | 2 | Neg | Neg |
| Hexenoic acid, methyl ester | 113118-53-9 | 2.8 | 1 | 1 | Neg | Neg |
| Heptadecene-7,10-dione | 120090-98-4 | 70 | 3 | 1 | Neg | Neg |
| 5-Hydroxy-2-methyl-3-hexenoic acid, methyl ester | 123061-22-3 | 19.8 | 1 | N/A | Neg | Neg |
| Terephthalic acid, ethyl 2-ethylhexyl ester | 155603-50-2 | 5.53 | 1 | 1 | Neg | Posb |
| 1-Cyclooctene-1,2-diol | 722553-47-1 | 31.9 | 3 | 1 | Neg | Neg |
| Dihydroxymyristic acid | 726173-79-1 | 140 | 3 | 1 | Neg | Neg |
| Cyclopentene carboxylic acid, heptadecyl ester | 959257-10-4 | 0.91 | 2 | 3 | N/A | N/A |
| 2-Methyl-4-phenyl butyric acid, methyl ester | 1000194-68-4 | 17.5 | 2 | 3 | Neg | Posb |
| 3-Ethyl-1-methyl-1-methyl-6-phenylcyclohexane-1,3-dicarboxylate | N/A | 1.12 | 2 | 1 | N/A | N/A |
| 4-Methoxy-di-methyl benzamine | N/A | 2.37 | 3 | 3 | Neg | Neg |
| 11,12-Dihydroxyoctadecanoic acid | N/A | 12.5 | 2 | 2 | Neg | Neg |
| 1-(2-Hydroxypropyl)-9,10-dihydroxyoctadecanoate | N/A | 12.5 | 3 | 2 | N/A | N/A |
| 14.0 | 1 | |||||
| Heptanedioic acid, 1-(2-hydroxypropyl) ester | N/A | 374 | 3 | 1 | Neg | Neg |
| Octanedioic acid, 1-(2-hydroxypropyl) ester | N/A | 374 | 3 | 1 | Neg | Neg |
| 9,10-Dihydroxy-12,14-epoxy stearic acid | N/A | 12.5 | 3 | 2 | Neg | Neg |
| 9,10-Epoxy-12,13-dihydroxy stearic acid | N/A | 12.5 | 3 | 2 | Posc | Neg |
| Hexanoic acid, 5-tetradecyl ester | N/A | 35.0 | 1 | 1 | Neg | Neg |
| 5-(1-Hydroxyhexyl)-tetrahydrofuran-2-one | N/A | 35.0 | 2 | 3 | Neg | Neg |
| 1-(2-Methyl-2-propenal)-4-(2-methyl-2-propene)-benzene | N/A | 2.80 | 3 | 3 | N/A | N/A |
| Polyethylene glycols of varying molecular weights | N/A | 499 | 3 | 1 | N/A | N/A |
| Epoxidized fatty acid esters | N/A | 130 | 2 | N/A | N/A | N/A |
| Carbonic acid, propyl ester diester with 1,2-ethanediol | N/A | 10.2 | 1 | 1 | N/A | N/A |
| Methoxy-phenyl oxime | N/A | 14.0 | 3 | 3 | Neg | Neg |
| Phenyl-tetrachlorophenol | N/A | 0.98 | 3 | 3 | Neg | Posd |
| Tetrachlorophenylbenzoic acid | N/A | 3.93 | 3 | 3 | Neg | Neg |
| 4-[2-(4-Ethoxycarbonylbenzoyl)oxyethoxy carbonyl]benzoic acid | N/A | 7.78 | 2 | 1 | Neg | Neg |
| Vikoflex 5075-related oxidation/degradation products | N/A | 140 | 3 | 3 | Neg | Neg |
↵a This compound was listed in the CCRIS database (287) and tested negative by the Ames Salmonella typimurium test system.
↵b From Toxtree (3, 285) using Benigni/Biossa rulebase. A = considering genotoxic effects, B = considering non-genotoxic effects.
↵c QSA28 rule triggered, primary aromatic amine, hydroxyl amine and its derived esters.
↵d QSA10 rule triggered, α, β-unsaturated carbonyls.
↵e QSA41 rule triggered, substituted n-alkyl carboxylic acids.
↵f QSA11 rule triggered, simple aldehyde.
↵a From Toxtree (3, 285) using Benigni/Biossa rulebase. A = considering genotoxic effects, B = considering non-genotoxic effects.
↵b QSA41 rule triggered, substituted n-alkyl carboxylic acids.
↵c QSA11 rule triggered, simple aldehyde.
↵d QSA10 rule triggered, α, β-unsaturated carbonyls.
↵a From Toxtree (3, 285) using Benigni/Biossa rulebase. A = considering genotoxic effects, B = considering non-genotoxic effects.
↵b QSA41 rule triggered, substituted n-alkyl carboxylic acids.
↵c QSA11 rule triggered, simple aldehyde.
↵a From Toxtree (3, 285) using Benigni/Biossa rulebase. A = considering genotoxic effects, B = considering non-genotoxic effects.
↵b QSA41 rule triggered, substituted n-alkyl carboxylic acids.
↵c QSA7 rule triggered, epoxides and aziridines.
↵d QSA47 rule triggered, o-phenylphenol.