Table I.
Training and Test Set Chemicals with a priori Classification.
| Chemical | CAS No. | Set | a priori Clasification; notes | References |
|---|---|---|---|---|
| AMG 900 | 945595-80-2 | Training | Aneugen; pan-Aurora kinase inhibitor; top conc. 0.1 µM | Payton et al., 2010 |
| Carbendazim | 10605-21-7 | Training | Aneugen; mitotic spindle poison | Van Hummelen et al., 1995 |
| Colchicine | 64-86-8 | Training | Aneugen; mitotic spindle poison; top conc. 0.1 µM | Kirkland et al., 2015 |
| Diethylstilbestrol | 56-53-1 | Training | Aneugen; synthetic estrogen | Elhajouji et al., 1997 |
| Griseofulvin | 126-07-8 | Training | Aneugen; mitotic spindle poison | Oliver et al., 2006 |
| Mebendazole | 31431-39-7 | Training | Aneugen; mitotic spindle poison; top conc. 10 µM | Van Hummelen et al., 1995 |
| Nocodazole | 31430-18-9 | Training | Aneugen; top conc. 10 µM | Attia, 2013 |
| Noscapine | 128-62-1 | Training | Aneugen; mitotic spindle poison | Schuler et al., 1999 |
| Paclitaxel | 33069-62-4 | Training | Aneugen; mitotic spindle poison; top conc. 1 µM | Kirkland et al., 2015 |
| Vinblastine sulfate | 143-67-9 | Training | Aneugen; mitotic spindle poison; top conc. 0.01 µM | Kirkland et al., 2015 |
| 17β-Estradiol | 50-28-2 | Test | Aneugen; steroid hormone | Hernández et al., 2013 |
| Fisetin | 345909-34-4 | Test | Aneugen; Aurora B kinase inhibitor; clastogenic properties reported at high concentrations that are attributed to topoisomerase II inhibition | Olaharski et al., 2005; Gollapudi et al., 2014 |
| Flubendazole | 31430-15-6 | Test | Aneugen; inhibits tubulin polymerization | Tweats et al., 2015 |
| Vincristine sulfate | 2068-78-2 | Test | Aneugen; mitotic spindle poison | Kondo et al., 1992 |
| 4-Nitroquinoline 1-oxide | 56-57-5 | Training | Clastogen; likely several modes of action that may include ROS; top conc. 10 µM | Kirkland et al., 2015 |
| 5-Fluorouracil | 51-21-8 | Training | Clastogen; anti-metabolite | Kirkland et al., 2015 |
| Aphidicolin | 38966-21-1 | Training | Clastogen; DNA polymerase inhibitor; top conc. 10 µM | Glover et al., 1984 |
| Azathioprine | 446-86-6 | Training | Clastogen; prodrug of mercaptopurine, purine analog | Henderson et al., 1993 |
| Azidothymidine | 30516-87-1 | Training | Clastogen; nucleoside analog | Kirkland et al., 2015 |
| Camptothecin | 7689-03-4 | Training | Clastogen; topoisomerase I inhibitor; top conc. 0.1 µM | Attia et al., 2009 |
| Chlorambucil | 305-03-3 | Training | Clastogen; nitrogen mustard-type alkylator; top conc. 100 µM | Dertinger et al., 2012 |
| Cisplatin | 15663-27-1 | Training | Clastogen; atypical alkylator; prepared immediately before use | Kirkland et al., 2015 |
| Cytosine arabinoside | 147-94-4 | Training | Clastogen; anti-metabolite; top conc. 10 µM | Kirkland et al., 2015 |
| Ethyl methanesulfonate | 62-50-0 | Training | Clastogen; alkylator | Gocke et al., 2009 |
| Etoposide | 33419-42-0 | Training | Clastogen; topoisomerase II inhibitor; top conc. 10 µM | Kirkland et al., 2015 |
| Methyl methanesulfonate | 66-27-3 | Training | Clastogen; alkylator | Kirkland et al., 2015 |
| Hydralazine HCl | 304-20-1 | Training | Clastogen; prepared in RPMI medium | Martelli et al., 1995 |
| Hydrogen peroxide | 7722-84-1 | Training | Clastogen; ROS; prepared in RPMI medium immediately before use | Kimura et al., 2013 |
| Hydroxyurea | 127-07-1 | Training | Clastogen; anti-metabolite, ribonucleotide reductase inhibitor | Dertinger et al., 2012 |
| Melphalan | 142-82-3 | Training | Clastogen; nitrogen mustard-type alkylator | Dertinger et al., 2012 |
| Menadione | 58-27-5 | Training | Clastogen; ROS implicated | Cojocel et al., 2006 |
| Methotrexate | 59-05-2 | Training | Clastogen; anti-metabolite; top conc. 10 µM | Keshava et al., 1998 |
| Methyl methanesulfonate | 66-27-3 | Training | Clastogen; alkylator | Kirkland et al., 2015 |
| Mitomycin C | 50-07-7 | Training | Clastogen; DNA cross-linker; top conc. 10 µM | Kirkland et al., 2015 |
| N-Ethyl-N-nitrosourea | 759-73-9 | Training | Clastogen; alkylator | Kirkland et al., 2015 |
| Temozolomide | 85622-93-1 | Training | Clastogen; alkylator | Chinnasamy et al., 1997 |
| Thiotepa | 52-24-4 | Training | Clastogen; alkylator | Dertinger et al., 2012 |
| Topotecan | 123948-87-8 | Training | Clastogen; topoisomerase I inhibitor; top conc. 0.1 µM | Aydemir and Bilaloğlu, 2003 |
| 1,3-Propane sultone | 1120-71-4 | Test | Clastogen; alkylator | Dertinger et al., 2011 |
| 2-Acetylaminofluorene | 53-96-3 | Test | Clastogen with rat liver S9 | Kirkland et al., 2015 |
| 7,12-Dimethylbenzanthracene | 57-97-6 | Test | Clastogen with rat liver S9 | Kirkland et al., 2015 |
| Benzo[a]pyrene | 50-32-8 | Test | Clastogen with rat liver S9 | Kirkland et al., 2015 |
| Bleomycin sulfate | 9041-93-4 | Test | Clastogen; radiomimetic | |
| Cyclophosphamide monohydrate | 6055-19-2 | Test | Clastogen with rat liver S9 | Kirkland et al., 2015 |
| Glycidamide | 5694-00-8 | Test | Clastogen; major in vivo metabolite of acrylamide | Paulsson et al., 2003 |
| Lynparza™ (Olaparib) | 763113-22-0 | Test | Clastogen; PARP inhibitor | FDA approved label |
| Amitrole | 61-82-5 | Training | Non-genotoxicant | Kirkland et al., 2015 |
| Anthranilic acid | 118-92-3 | Training | Non-genotoxicant | Kirkland et al., 2015 |
| Brefeldin A | 20350-15-6 | Training | Non-genotoxicant; ER-golgi transporter inhibitor, ER stress-induced apoptosis; top conc. 10 µM | Moon et al., 2012 |
| Caffeine | 58-08-2 | Training | Non-genotoxicant; mitochondria-dependent apoptosis, ROS involvement likely | Lu et al., 2008 |
| Carbonyl cyanide m-chlorophenyl hydrazone (CCCP) | 555-60-2 | Training | Non-genotoxicant; uncoupler of oxidative phosphorylation; top conc. 100 µM | de Graaf et al., 2004 |
| Clofibrate | 637-07-0 | Training | Non-genotoxicant; antilipidemic agent | IARC monograph |
| Cyclohexanone | 108-94-1 | Training | Non-genotoxicant; industrial chemical | Kirkland et al., 2008 |
| Cycloheximide | 66-81-9 | Training | Non-genotoxicant; protein synthesis inhibitor; top conc. 100 µM | Youngblom et al., 1989 |
| D-Mannitol | 69-65-8 | Training | Non-genotoxicant; polyol | Kirkland et al., 2015 |
| Dexamethasone | 50-02-2 | Training | Non-genotoxicant; glucocorticoid receptor agonist | Krishna et al., 1995 |
| Dextrose | 50-99-7 | Training | Non-genotoxicant; sugar | Lotz et al., 2009 |
| Di-(2-ethylhexyl)phthalate (DEHP) | 117-81-7 | Training | Non-genotoxicant; organic plasticizer | Kirkland et al., 2015 |
| Diethanolamine | 111-42-2 | Training | Non-genotoxicant; secondary amine | Kirkland et al., 2015 |
| Erythromycin | 114-07-8 | Training | Non-genotoxicant; antibiotic | Kirkland et al., 2015 |
| Pepcid® (Famotidine) | 76824-35-6 | Training | Non-genotoxicant; histamine H2 receptor antagonist | FDA approved label |
| Gleevec® (imatinib mesylate) | 152459-95-5 | Training | Non-genotoxicant; protein-tyrosine kinase inhibitor | FDA approved label |
| Hexachloroethane | 67-72-1 | Training | Non-genotoxicant; industrial chemical | Kirkland et al., 2015 |
| Lidoderm® (Lidocaine) | 137-58-6 | Training | Non-genotoxicant; amide local anesthetic | FDA approved label |
| Mevacor® (Lovastatin) | 75330-75-5 | Training | Non-genotoxicant; HMG-CoA reductase inhibitor | FDA approved label |
| Melamine | 108-78-1 | Training | Non-genotoxicant: industrial organic base | Kirkland et al., 2015 |
| Methyl carbamate | 598-55-0 | Training | Non-genotoxicant; industrial intermediate | Kirkland et al., 2015 |
| N-Butyl chloride | 109-69-3 | Training | Non-genotoxicant; fumigant | Kirkland et al., 2015 |
| Floxin® (Ofloxacin) | 82419-36-1 | Training | Non-genotoxicant; fluoroquinoline antibiotic; top conc. 500 µM due to solubility | FDA approved label |
| Paxil® (Paroxetine) | 61869-08-7 | Training | Non-genotoxicant; SSRI antidepressant | FDA approved label |
| Phenanthrene | 85-01-8 | Training | Non-genotoxicant; polycyclic aromatic hydrocarbon | Kirkland et al., 2008 |
| Phenformin HCl | 834-28-6 | Training | Non-genotoxicant; biguanide antidiabetic | Kirkland et al., 2015 |
| Progesterone | 57-83-0 | Training | Non-genotoxicant; steroid hormone | Kirkland et al., 2008 |
| Pyridine | 110-86-1 | Training | Non-genotoxicant; heterocyclic organic compound | Kirkland et al., 2015 |
| Sodium chloride | 7647-14-5 | Training | Non-genotoxicant; prepared in RPMI medium | Matsushima et al., 1999 |
| Sodium dodecyl sulfate | 151-21-3 | Training | Non-genotoxicant; ionic detergent | NTP website |
| Sucrose | 57-50-1 | Training | Non-genotoxicant | Diaz et al., 2007 |
| Tert-butyl alcohol | 75-65-0 | Training | Non-genotoxicant | Kirkland et al., 2015 |
| Thapsigargin | 67526-95-8 | Training | Non-genotoxicant; ER stress-induced apoptosis | Futami et al., 2005 |
| Tunicamycin | 11089-65-9 | Training | Non-genotoxicant; glycosylation inhibitor, ER stress-mediated apoptosis; top conc. 500 µM due to solubility | Han et al., 2008 |
| Alosetron HCl | 122852-42-0 | Test | Non-genotoxicant; 5-HT3 antagonist; top conc. 250 µM due to solubility | Kirkland et al., 2015 |
| D-Limonene | 5989-27-5 | Test | Non-genotoxicant; male rat kidney tumors due to α2μ-globulin nephropathy | Kirkland et al., 2015 |
| Nutlin-3 | 548472-68-0 | Test | Non-genotoxicant; inhibitor of Mdm2 and p53 interaction, stabilizes p53, | Secchiero et al., 2006 |
| Tolterodine L-tartrate | 124937-52-6 | Test | Non-genotoxicant; muscarinic receptor antagonist | Kirkland et al., 2015 |
| Zonisamide | 68291-97-4 | Test | Non-genotoxicant; sulfonamide anticonvulsant | Kirkland et al., 2015 |