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Supplementary Table S1. Chemical without inconsistent classification Chemical 17-Methyltestosterone 1-Amino-2,4-dibromoanthraquinone 2,3,7,8-Tetrachlorodibenzo-P-Dioxin Acetamide Anastrozole Beta-Naphthoflavone Bezafibrate Bis(2-Ethylhexyl)Phthalate Bupropion Carbimazole Carbon Tetrachloride Chloroform Clofibrate Coumarin Dehydroepiandrosterone Dipyrone Estriol Ethinylestradiol Ethionine Ethisterone Ethylestrenol Fenbendazole Fenofibrate Fluconazole Gemfibrozil Hexachlorobenzene Lovastatin Methapyrilene Methylcarbamate Mifepristone Monocrotaline Nafenopin Norethindrone Norethindrone Acetate N-vinylpyrrolidone Oxfendazole Oxymetholone Pentobarbital Phenobarbital Piperonylbutoxide Pirinixic Acid Pravastatin Prednisolone Progesterone Rimonabant Safrole

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Spironolactone Stanozolol Testosterone Thioacetamide 1,1-Dichloroethene 3-methylcholanthrene 6-Mercaptopurine Acarbose Acetazolamide Acyclovir Adapin Ajmaline Alfacalcidol Allopurinol Allyl Alcohol Alpha-methyldopa Amiodarone hydrochloride Amitriptyline Amlodipine Amoxapine Aniline Ascorbic acid Aspirin Atenolol Atorvastatin Azathioprine Azithromycin Bendazac Benzbromarone Benzethonium Chloride Benziodarone Benzoic Acid Benzothiazyl disulfide Beta-hydroxypropyl-cyclodextrin Bisphenol A Bithionol Bromobenzene Bromocryptine Bromoethanamine Bucetin Buspirone Busulfan Butylated hydroxytoluene Caffeine Capsaicin Captopril Carboplatin Carvedilol Catechol

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Cefuroxime Celecoxib Cephalothin Cerivastatin Chlorambucil Chloramphenicol Chlormadinone Chlormezanone Chlorpheniramine Chlorpromazine Chlorpropamide Cholecalciferol Choline Chloride Cimetidine Ciprofloxacin Cisplatin Citalopram Citric Acid Clarithromycin Clomiphene Clomipramine Clotrimazole Clozapine Colchicine Cortisone Cycloheximide Cyclophosphamide Cyclosporin A Cytarabine Danazol Dantrolene Dapsone Dexamethasone Dichlorvos Diclofenac Dieldrin Diltiazem Dipyridamole Disopyramide Disulfiram Doxorubicin Enalapril Ergocalciferol Erythromycin Ethambutol Ethylene Glycol Etodolac Etoposide Eugenol

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Mexiletine Mitomycin c Moxisylyte Mycophenolic acid Naltrexone Naphthyl isothiocyanate Naproxen Nevirapine Niacin Niacinamide Nicotinic acid Nifedipine Nimesulide Nisoldipine Nitrofurantoin Nitrofurazone Nizatidine N,N'-Diphenyl-p-phenylenediamine Olanzapine Omeprazole Oxyquinoline Papaverine Pemoline Penicillamine Pergolide Perhexiline Phenacetin Phenothiazine Phenylanthranilic acid Phenylbutazone Phenylephrine Pioglitazone Praziquantel Primidone Procarbazine Promethazine Propylene Glycol Propylthiouracil Puromycin aminonucleoside Pyrazinamide Quercetin Quetiapine Quinidine Rabeprazole Raloxifene Ranitidine Rifabutin Rifampin Rofecoxib

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Rosiglitazone NHC NHC Rotenone NHC Roxithromycin NHC Sildenafil NHC Sparfloxacin NHC Streptozotocin Sulfamethoxazole NHC Sulindac Sulpiride Tacrine Terbinafine Tetracycline NHC NHC Thioridazine Theophylline Tiopronin Ticlopidine NHC Tocainide NHC Tolazamide NHC Tolbutamide Tretinoin NHC Triazolam Trichloroacetic Acid NHC Trimethadione Troglitazone NHC NHC Valproic Acid NHC NHC Vancomycin Venlafaxine NHC Verapamil NHC Vinblastine NHC Vinorelbine NHC Vitamin A NHC Zidovudine NHC References: Nie, A. Y. et al. Predictive toxicogenomics approaches reveal underlying molecular mechanisms of nongenotox Fielden, M. R., Brennan, R. & Gollub, J. A gene expression biomarker provides early prediction and mechanist Nioi, P., Pardo, I. D. R., Sherratt, P. J. & Snyder, R. D. Prediction of non-genotoxic carcinogenesis in rats using Uehara, T. et al. A toxicogenomics approach for early assessment of potential non-genotoxic hepatocarcinogeni Auerbach, S. S. et al. Predicting the hepatocarcinogenic potential of alkenylbenzene flavoring agents using toxi Fielden, M. R. et al. Development and evaluation of a genomic signature for the prediction and mechanistic ass Uehara, T. et al. Prediction model of potential hepatocarcinogenicity of rat hepatocarcinogens using a large-scal Liu, Z., Kelly, R., Fang, H., Ding, D. & Tong, W. Comparative analysis of predictive models for nongenotoxic Yamada, F. et al. Toxicogenomics discrimination of potential hepatocarcinogenicity of non-genotoxic compoun Romer, M. et al. Cross-platform toxicogenomics for the prediction of non-genotoxic hepatocarcinogenesis in

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Database Uehara et al. 2008 Auerbach et al. 2010 Fielden et al. 2011 NGHC NGHC NGHC NGHC NGHC NGHC NGHC NGHC NGHC NGHC NGHC

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ying molecular mechanisms of nongenotoxic carcinogenicity. Molecular carcinogenesis 45, 914-933, doi:10.1002/mc.20205 er provides early prediction and mechanistic assessment of hepatic tumor induction by nongenotoxic chemicals. Toxicologica non-genotoxic carcinogenesis in rats using changes in gene expression following acute dosing. Chem-Biol Interact 172, 206 potential non-genotoxic hepatocarcinogenicity of chemicals in rats. Toxicology 250, 15-26, doi:10.1016/j.tox.2008.05.013 (2 alkenylbenzene flavoring agents using toxicogenomics and machine learning. Toxicology and applied pharmacology 243, 300 ture for the prediction and mechanistic assessment of nongenotoxic hepatocarcinogens in the rat. Toxicological sciences : an of rat hepatocarcinogens using a large-scale toxicogenomics database. Toxicology and applied pharmacology 255, 297-306, sis of predictive models for nongenotoxic hepatocarcinogenicity using both toxicogenomics and quantitative structure-activit carcinogenicity of non-genotoxic compounds in rat liver. Journal of applied toxicology : JAT 33, 1284-1293, doi:10.1002/jat of non-genotoxic hepatocarcinogenesis in rat. PloS one 9, e97640, doi:10.1371/journal.pone.0097640 (2014).

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Liu et al. 2011

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Römer et al. 2014

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45, 914-933, doi:10.1002/mc.20205 (2006). nongenotoxic chemicals. Toxicological sciences : an official journal of the Society of Toxicology 99, 90-100, doi:10.1093/tox dosing. Chem-Biol Interact 172, 206-215, doi:DOI 10.1016/j.cbi.2008.01.009 (2008). -26, doi:10.1016/j.tox.2008.05.013 (2008). y and applied pharmacology 243, 300-314, doi:DOI 10.1016/j.taap.2009.11.021 (2010). n the rat. Toxicological sciences : an official journal of the Society of Toxicology 124, 54-74, doi:10.1093/toxsci/kfr202 (201 applied pharmacology 255, 297-306, doi:10.1016/j.taap.2011.07.001 (2011). mics and quantitative structure-activity relationships. Chemical research in toxicology 24, 1062-1070, doi:10.1021/tx2000637 : JAT 33, 1284-1293, doi:10.1002/jat.2790 (2013). l.pone.0097640 (2014).

9, 90-100, doi:10.1093/toxsci/kfm156 (2007).

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70, doi:10.1021/tx2000637 (2011).