Annex 15 Chemical properties and classes of test chemicals for the pre-validation phase, phase I and phase II of 96-well method validation studya # Chemical Name M.W. Chemical structure CAS IARC Physical Water solublityb Solubility Vapor pressure Chemical class [as of May appearance (Other solvents) (Volatility) 2010] 1 2-Acetylaminofluorene 223 53-96-3 Not listed Solid 144 mg/L at 25 ℃ Soluble in ether, (Possibly non-volatile) Aromatic amine; (Cc) (est) acetic acid requires <very poor> metabolic activation 2 Benzo[a ]pyrene 252 50-32-8 1 Solid 1.60X10-3 mg/L at Soluble in benzene, 5.49X10-9 mm Hg Polycyclic aromatic (C) 25℃ toluene, xylene, at 25 ℃ hydrocarbon; <very poor (almost ether (extrapolated) Metabolic activation insoluble)> (Non-volatile) 3 Cadmium chloride 183 10108-64-2 1 (as Solid 140 g/100 mL at Soluble in acetone 10 mm Hg at 656 Inorganic cadmium Cadmium 20℃ <very good> ℃ compound CdCl2 compounds) (Non-volatile) (C) 4 Dibenz[a,h ]anthracene 278 53-70-3 2A Solid 0.0005 mg/L at 27 ℃ Slightly soluble in 1.1X10-10 mm Hg Polycyclic aromatic (C) <very poor (almost ethanol, soluble in (est) hydrocarbon; insoluble)> acetone and (Possibly non- requires metabolic benzene. volatile) activation 5 Lithocholic acid 377 434-13-9 Not listed Solid 0.38 mg/L at 20 ℃ Freely soluble in hot (Unknown, Possibly Steroid derivative (TPd) <very poor (almost alcohol non-volatile) (Bile acid) insoluble)> 6 Methapyrilene 298 135-23-9 Not listed Solid 1 gm dissolves in 0.5 1 gm dissolves in 5 (Unknown, Possibly Heterocyclic amine; hydrochloride (TP) mL water mL alcohol, in 3 mL non-volatile) Anti-histamine drug <very good> chloroform 7 3-Methylcholanthrene 268 56-49-5 Not listed Solid 2.9X10-3 mg/L at Soluble in xylene, 4.3X10-8 mm Hg at Polycyclic aromatic (C) 25℃ toluene, and 25 ℃ hydrocarbon; <very poor> benzene (Non-volatile) requires metabolic activation 8 Mezerein 655 34807-41-5 Not listed Solid Not soluble Soluble in DMSO or (Unknown, Possibly Diterpene compound (TP) <very poor (almost ethanol non-volatile) Protein kinase insoluble)> activator (Non- phorbol type) 1 / 3 ページ # Chemical Name M.W. Chemical structure CAS IARC Physical Water solublityb Solubility Vapor pressure Chemical class [as of May appearance (Other solvents) (Volatility) 2010] 9 N -Methyl-N´ -nitro-N - 147 70-25-7 1 Solid Slightly soluble (< Soluble in DMSO No data available Nitrosoguanidine; nitrosoguanidine (MNNG) (C) 0.5%) (Possibly non- Alkylating agent <poor> volatile) 10 Sodium arsenite 130 7784-46-5 1 (as Arsenic Solid Freely soluble Slightly soluble in 0% volatile by Inorganic arsenite compounds) <very good> alcohol volume at 21 ℃ compound NaAsO2 (C) (Possibly non- volatile) 11 o-Toluidine 107 95-53-4 1 Liquid Slightly soluble; Soluble in alcohol, 2.60X10-1 mm Hg Aromatic amine (C) 1.66X10+4 mg/L at ether; at 25 ℃; 0.32 torr; 25℃ Volatile with steam; <moderate (close to Volatile organic poor)> compound 12 12-O - 617 16561-29-8 Not listed Solid No data available Soluble to 100 mM (Possibly non- Diterpene tetradecanoylphorbol-13- (TP) in DMSO volatile) compound; Protein acetate (TPA) kinase activator (phorbol type) 13 Ampicillin sodium salt 371 69-52-3 3 (as Solid 50 mg/mL No data available (Unknown, Possibly Beta-lactam Ampicillin, <moderate> non-volatile) antibiotics 69-53-4) (NCe) 14 Anthracene 178 120-12-7 3 Solid 0.04-1.3 mg/L at 1 gm dissolves in 67 2.67X10-6 mm Hg Polycyclic aromatic (NC) 25℃ mL absolute at 25 ℃ (eat???) hydrocarbon <very poor> alcohol, 70 mL (Non-volatile) methanol, 62 mL benzene, 85 mL 15 L-Ascorbic acid 176 50-81-7 Not listed Solid 0.33 g/mL 0.02 mg/mL in 7.9179 Pa at Lactone structure; (NC) <good> ethanol; insoluble in 465.15 deg K= 0.06 Antioxidant ether, chloroform, mm Hg at 192 ℃ benzene (Non-volatile) 16 Caffeine 194 58-08-2 3 Solid 2.16X10+4 mg/L at 1 gm dissolves in 66 7.3X10-9 mm Hg at Purine alkaloid (NC) 25℃ mL alcohol, 50 mL 25 ℃ (est) <moderate> acetone, 5.5 mL (Non-volatile) chloroform, 530 mL ether, 100 mL benzene 2 / 3 ページ # Chemical Name M.W. Chemical structure CAS IARC Physical Water solublityb Solubility Vapor pressure Chemical class [as of May appearance (Other solvents) (Volatility) 2010] 17 Caprolactam 113 105-60-2 4 Solid 5.25X10+6 mg/L at Freely soluble in 1.9X10-3 mm Hg at Amid; Lactam (NC) 25℃ methanol, ethanol; 25 ℃ <very good> Soluble in benzene, (Non-volatile) ethanol, chloroform 18 Eugenol 164 97-53-0 3 Liquid 2.463X10+3 mg/L at Miscible with 2.26X10-2 mm Hg Phenylpropanoid (NC) 25℃ alcohol, chloroform, at 25 ℃ compound <poor> ether (Possibly volatile) 19 D-Mannitol 182 69-65-8 Not listed Solid 2.16X10+5 mg/L at Insoluble in ether (Non-volatile) Sugar alcohol (NC) 25 ℃ <good> 20 Phenanthrene 178 85-01-8 3 Solid 0.977 - 1.18 mg/L at Soluble in ethanol, 1.21X10-4 mm Hg Polycyclic aromatic (NC) 25 ℃ diethyl ether, at 25 ℃ hydrocarbon <very poor> acetone, benzene, (Non-volatile) and carbon disulfide 21 Phorbol 364 17673-25-5 Not listed Solid Quite soluble Highly soluble in (Possibly non- Diterpene compound (NC) <good/very good> polar solvents volatile) 22 Pyrene 202 129-00-0 3 Solid 0.135 mg/L at 25 ℃ Soluble in alcohol, 8.92X10-5 mm Hg Polycyclic aromatic (NC) <very poor (almost ether, benzene at 25 ℃ hydrocarbon; insoluble)> (Non-volatile) requires metabolic activation a Chemical property data from Hazardous Substances Data Bank (HSDB) in Toxicology Data Network (TOXNET: http://toxnet.nlm.nih.gov/index.html) except for methapyrilene HCL and mezerein. b very good >1000 g/L; good 100-1000 g/L; moderate 10-100 g/L; poor 1-10 g/L; very poor <1 g/L c Carcinogen d Tumor-promoter e Non-carcinogen 3 / 3 ページ.