Table 2.
Chemicals tested in OptiSafe interlaboratory validation study
| No. | Phase | Chemical name | CASRN | In vivo EPA classification | In vivo GHS classification | Physical state | Purity (%) | Supplier |
|---|---|---|---|---|---|---|---|---|
| 1 | I | 1,9-Decadiene | 1647-16-1 | Category IV | Not Classified | liquid | 98.2 | TCI America |
| 2 | I | 2,4-Pentanediol | 625-69-4 | Category IV | Not Classified | liquid | 99.9 | Sigma-Aldrich |
| 3 | I | 2-Ethyl-1-hexanol | 104-76-7 | Category II | Category 2A | liquid | 99.8 | Sigma-Aldrich |
| 4 | I | 4-tert-Butylcatechol | 98-29-3 | Category I | Category 1 | solid | 99.3 | Sigma-Aldrich |
| 5 | I | Isobutyraldehyde | 78-84-2 | Category III | Category 2B | liquid | 99.6 | Sigma-Aldrich |
| 6 | II | 1,3-Di-iso-propylbenzene | 99-62-7 | Category IV | Not Classified | liquid | 97.6 | Sigma-Aldrich |
| 7 | II | 1,6-Dibromohexane | 629-03-8 | Category IV | Not Classified | liquid | 98.7 | Sigma-Aldrich |
| 8 | II | 1,9-Decadiene | 1647-16-1 | Category IV | Not Classified | liquid | 98.2 | TCI America |
| 9 | II | 1-Bromo-4-chlorobutane | 6940-78-9 | Category IV | Not Classified | liquid | 99.9 | Sigma-Aldrich |
| 10 | II | 1-Propoxy-2-propanol (Propasol solvent P) | 1569-01-3 | Category II | Category 2A | liquid | 99.8 | Sigma-Aldrich |
| 11 | II | 2,2-Dimethyl-3-pentanol | 3970-62-5 | Category III | Not Classified | liquid | 99.6 | Sigma-Aldrich |
| 12 | II | 2,4-Pentanediol | 625-69-4 | Category IV | Not Classified | liquid | 99.9 | Sigma-Aldrich |
| 13 | II | 2-Methyl-1-pentanol | 105-30-6 | Category III | Category 2B | liquid | 99.2 | Sigma-Aldrich |
| 14 | II | 3,3-Dithiodipropionic acid | 1119-62-6 | Category II | Category 2B | solid | 99.9 | Sigma-Aldrich |
| 15 | II | 3,4-Dichlorophenyl isocyanate | 102-36-3 | Category I | Category 1 | solid | 99.9 | TCI America |
| 16 | II | 4,4-Methylene bis-(2,6-ditert-butyl)phenol | 118-82-1 | Category IV | Not Classified | solid | 98.9 | Sigma-Aldrich |
| 17 | II | Ammonium nitrate | 6484-52-2 | Category III | Category 2A | solid | 99.6 | Sigma-Aldrich |
| 18 | II | Benzalkonium chloride (5% solution in DMSO) | 63449-41-2 | Category I | Category 1 | liquid | 91.3 | Sigma-Aldrich |
| 19 | II | Camphene | 79-92-5 | Category III | Category 2B | solid | 98.6 | Sigma-Aldrich |
| 20 | II | Cetyl pyridinium bromide (0.1% solution in DMSO) | 140-72-7 | Category III | Not Classified | liquid | 93.0 | Spectrum Chemical Mfg. Group |
| 21 | II | Dibenzyl phosphate | 1623-08-1 | Category II | Category 2A | solid | 98.8 | Sigma-Aldrich |
| 22 | II | Di-iso-butyl ketone | 108-83-8 | Category IV | Not Classified | liquid | 99.2 | Sigma-Aldrich |
| 23 | II | Glycerol | 56-81-5 | Category IV | Not Classified | liquid | 100 | Sigma-Aldrich |
| 24 | II | Isobutanol | 78-83-1 | Category II | Category 2A | liquid | 99.9 | Sigma-Aldrich |
| 25 | II | Isobutyraldehyde | 78-84-2 | Category III | Category 2B | liquid | 99.6 | Sigma-Aldrich |
| 26 | II | iso-Octyl acrylate | 29590-429 | Category IV | Not Classified | liquid | NP | Sigma-Aldrich |
| 27 | II | Methyl cyanoacetate | 105-34-0 | Category II | Category 2A | liquid | 99.6 | Sigma-Aldrich |
| 28 | II | n-Butanol | 71-36-3 | Category II | Category 1/Category 2A | liquid | 99.9 | Sigma-Aldrich |
| 29 | II | n-Hexyl bromide | 111-25-1 | Category IV | Not Classified | liquid | 99.0 | Sigma-Aldrich |
| 30 | II | n-Octyl bromide | 111-83-1 | Category IV | Not Classified | liquid | 99.6 | Sigma-Aldrich |
| 31 | II | Potassium tetrafluoroborate | 14075-537 | Category IV | Not Classified | solid | ~99.4 | Sigma-Aldrich |
| 32 | II | Propylene glycol | 57-55-6 | Category IV | Not Classified | liquid | 99.5 | Sigma-Aldrich |
| 33 | II | p-Tert-butylphenol | 98-54-4 | Category I | Category 1 | solid | 99.8 | Sigma-Aldrich |
| 34 | II | Sodium chloroacetate | 3926-62-3 | Category III | Category 2B | solid | 99.4 | Sigma-Aldrich |
| 35 | II | Sodium lauryl sulfate (3% solution in DMSO) | 151-21-3 | Category III | Not Classified | liquid | 99.7 | Sigma-Aldrich |
| 36 | III | 1,2,6-Hexanetriol | 106-69-4 | Category IV | Not Classified | liquid | 97.6 | Sigma-Aldrich |
| 37 | III | 1,4-Dibromobutane | 110-52-1 | Category III | Not Classified | liquid | 99.6 | Sigma-Aldrich |
| 38 | III | 1,5-Hexadiene | 592-42-7 | Category III | Not Classified | liquid | 99.3 | Sigma-Aldrich |
| 39 | III | 2-(2-Ethoxy ethoxy) ethanol | 111-90-0 | Category III | Not Classified | liquid | 99.82 | Sigma-Aldrich |
| 40 | III | 2,4-Pentanedione | 123-54-6 | Category III | Not Classified | liquid | 99.8 | Sigma-Aldrich |
| 41 | III | 2,5 -Dimethylhexanediol | 110-03-2 | Category I | Category 1 | solid | 99.9 | Sigma-Aldrich |
| 42 | III | 2,6-Dichlorobenzoyl chloride | 4659-45-4 | Category II | Category 2A | liquid | 99.8 | TCI America |
| 43 | III | 2-Amino-3-pyridinol | 16867-031 | Category III | Category 2A | solid | 99.7 | Sigma-Aldrich |
| 44 | III | 2-Ethoxy ethyl methacrylate | 2370-63-0 | Category IV | Not Classified | liquid | 99.9 | Sigma-Aldrich |
| 45 | III | 2-Ethylhexyl thioglycolate | 7659-86-1 | Category IV | Not Classified | liquid | 99.6 | Sigma-Aldrich |
| 46 | III | 3-Chloropropionitrile | 542-76-7 | Category III | Category 2B | liquid | 99.7 | Sigma-Aldrich |
| 47 | III | 3-Methoxy-1,2-propanediol | 623-39-2 | Category IV | Not Classified | liquid | 98.3 | TCI America |
| 48 | III | 3-Phenoxy benzyl alcohol | 13826-35-2 | Category III | Not Classified | liquid | 97.7 | Sigma-Aldrich |
| 49 | III | 4-(1,1-Dimethylethyl)-α-methyl-benzenepropanal (Protectol PP) | 80-54-6 | Category I | Category 1 | liquid | 99.5 | TCI America |
| 50 | III | 6-Methyl purine | 2004-03-7 | Category I | Category 2B | solid | 98.98 | Chem-Impex International, Inc. via Fisher Scientific |
| 51 | III | Acetone | 67-64-1 | Category II | Category 2A | liquid | 99.75 | Sigma-Aldrich |
| 52 | III | Allyl alcohol | 107-18-6 | Category III | Category 2A | liquid | 99.4 | Sigma-Aldrich |
| 53 | III | Benzalkonium chloride (1% solution in DMSO) | 63449-41-2 | Category I | Category 1 | liquid | 91.3 | Sigma-Aldrich |
| 54 | III | Butanedioic acid, sulfo-,1,4-bis(2-ethylhexyl) ester, sodium salt | 577-11-7 | Category I | Category 1 | solid | 98.8 | Sigma-Aldrich |
| 55 | III | Cyclohexanol | 108-93-0 | Category I | Category 1 | liquid | 99.3 | Sigma-Aldrich |
| 56 | III | Cyclopentanol | 96-41-3 | Category II | Category 2A | liquid | 99.7 | Sigma-Aldrich |
| 57 | III | Cyclopentasiloxane | 541-02-6 | --- | Not Classified | liquid | 97.6 | Sigma-Aldrich |
| 58 | III | Diethylaminopropionitrile | 5351-04-2 | Category II | Category 1 | liquid | 99.5 | Chem Service Inc. |
| 59 | III | Dodecane | 112-40-3 | Category III | Not Classified | liquid | 99.6 | Sigma-Aldrich |
| 60 | III | Ethyl acetate | 141-78-6 | Category III | Not Classified | liquid | 99.90 | Sigma-Aldrich |
| 61 | III | Ethyl-2-methyl acetoacetate | 609-14-3 | Category III | Category 2B | liquid | 96.3 | TCI America |
| 62 | III | Ethylene glycol diethyl ether | 629-14-1 | Category IV | Not Classified | liquid | 99.6 | Sigma-Aldrich |
| 63 | III | gamma-Butyrolactone | 96-48-0 | Category II | Category 2A | liquid | 99.9 | Sigma-Aldrich |
| 64 | III | Hexamethyldisiloxane | 107-46-0 | Category IV | Not Classified | liquid | 99.5 | Sigma-Aldrich |
| 65 | III | Hexane | 110-54-3 | Category IV | Not Classified | liquid | 99.3 | Sigma-Aldrich |
| 66 | III | Hexyl cinnamic aldehyde | 101-86-0 | Category IV | Not Classified | liquid | 99.2 with 0.122% BHT as stabilizer | Sigma-Aldrich |
| 67 | III | Imidazole | 288-32-4 | Category I | Category 1 | solid | 100 | Sigma-Aldrich |
| 68 | III | iso-Octylthioglycolate | 25103-09-7 | Category IV | Not Classified | liquid | 94.9 | TCI America |
| 69 | III | Isopropanol | 67-63-0 | Category III | Category 2A | liquid | 99.97 | Sigma-Aldrich |
| 70 | III | Isopropyl acetoacetate | 542-08-5 | Category III | Category 2B | liquid | 98.6 | TCI America |
| 71 | III | iso-Propyl bromide | 75-26-3 | Category IV | Not Classified | liquid | 99.7 | Sigma-Aldrich |
| 72 | III | Lactic Acid | 50-21-5 | Category I | Category 1 | liquid | 88.6 | Spectrum Chemical Mfg. Corp. |
| 73 | III | Lauric acid | 143-07-7 | Category I | Category 1 | solid | 99.6 | Sigma-Aldrich |
| 74 | III | Maneb (solid) | 12427-38-2 | Category III | Category 2B | solid | >90 | Toronto Research Chemicals, Inc. |
| 75 | III | Methyl acetate | 79-20-9 | Category II | Category 2A | liquid | 99.96 | Sigma-Aldrich |
| 76 | III | Methylthioglycolate | 2365-48-2 | Category II | Category 1 | liquid | 99.4 | Sigma-Aldrich |
| 77 | III | N,N-Diethyl-m-toluamide | 134-62-3 | Category III | Category 2B | liquid | 98.7 | Sigma-Aldrich |
| 78 | III | N,N-Dimethylguanidine sulfate | 598-65-2 | Category III | Not Classified | solid | 99.8 | TCI America |
| 79 | III | n-Butanal | 123-72-8 | Category III | Category 2B | liquid | 99.82 | Sigma-Aldrich |
| 80 | III | n-Hexanol | 111-27-3 | Category II | Category 2A | liquid | 98.6 | Sigma-Aldrich |
| 81 | III | n-Octanol | 111-87-5 | Category II | Category 2A | liquid | 99.2 | Sigma-Aldrich |
| 82 | III | p-Methyl thiobenzaldehyde | 3446-89-7 | Category IV | Not Classified | liquid | 98.9 | TCI America |
| 83 | III | Polyoxyethylene hydrogenated castor oil (60E.O.) | 61788-85-0 | Category IV | Not Classified | solid | NP | Spectrum Chemical Mfg. Corp. |
| 84 | III | Sodium deoxycholate (10% solution in DMSO) | 302-95-4 | Category II | Category 2A | liquid | ~95 | Sigma-Aldrich |
| 85 | III | Sodium lauroyl sarcosinate (10% solution in water) | 137-16-6 | Category III | Category 2A | liquid | 98 | Sigma-Aldrich |
| 86 | III | Sodium perborate tetrahydrate | 10486-00-7 | Category I | Category 1 | solid | 97.5 | TCI America |
| 87 | III | Styrene | 100-42-5 | Category III | Not Classified | liquid | 99.9 | Sigma-Aldrich |
| 88 | III | Triclocarban | 101-20-2 | Category IV | Not Classified | solid | 98.9 | TCI America |
| 89 | III | Triethylene glycol | 112-27-6 | Category IV | Not Classified | liquid | 99.8 | Sigma-Aldrich |
| 90 | III | Triphenyl phosphite | 101-02-0 | Category IV | Not Classified | liquid | 96.7 | Sigma-Aldrich |
| 91 | III | Triton X-100 (1% solution in DMSO) | 9002-93-1 | Category II | Not Classified | liquid | NP | Sigma-Aldrich |
| 92 | III | Triton X-100 (5% solution in DMSO) | 9002-93-1 | Category I | Category 2A | liquid | NP | Sigma-Aldrich |
| 93 | III | Tween 20 | 9005-64-5 | Category III | Not Classified | liquid | NP | Sigma-Aldrich |
| 94 | III | Tween 80 | 9005-65-6 | Category IV | Not Classified | liquid | NP | Sigma-Aldrich |
| 95 | III | Xylene | 1330-20-7 | Category II | Not Classified | liquid | 99.0 | Sigma-Aldrich |
Sources: [17, Kojima, personal communication; unreferenced, Barroso, personal communication; unreferenced]
Abbreviations: DMSO = dimethylsulfoxide; E.O. = ethylene oxide; N/A = not applicable; NP = not provided.