Journal Publications

  • Fratev F, Tsakovska I, Al Sharif M, Mihaylova E, Pajeva I (2015) Structural and dynamical insight into PPARγ antagonism: in silico study of the ligand-receptor interactions of non-covalent antagonists. Int. J. Mol. Sci. 16(7): 15405-15424
  • Schultz TW, Amcoff P, Berggren E, Gautier F, Klaric M, Knight DJ, Mahony C, Schwarz M, White A, Cronin MTD (2015) A strategy for structuring and reporting a read-across prediction of toxicity. Reg. Toxicol. Pharmacol. 72: 586–601
  • Berggren E, Amcoff P, Benigni R, Blackburn K, Carney E, Cronin M, Deluyker H, Gautier F, Judson RS, Kass GEN, Keller D, Knight D, Lilienblum W, Mahony C, Rusyn I, Schultz T, Schwarz M, Schüürman G, White A, Burton J, Lostia A, Munn S, Worth A (2015) Chemical safety assessment using readacross: How can novel testing methods strengthen evidence base for decisionmaking? Environ. Health Perspect., in press
  • Steinmetz FP, Mellor CL, Meinl T, Cronin MTD (2015) Screening chemicals for receptor-mediated toxicological and pharmacological endpoints: Using public data to build screening tools within a KNIME workflow. Mol. Inf. 34: 171–178
  • Plosnik A, Zupan J, Vracko M (2015) Evaluation of toxic endpoints for a set of cosmetic ingredients with CAESAR models. Chemosphere 120: 492-499
  • Gajewska M, Paini A, Sala Benito JV, Burton J, Worth A, Urani C, Briesen H, Schramm K-W (2015) In vitro-to-in vivo correlation of the skin penetration, liver clearance and hepatotoxicity of caffeine. Food and Chemical Toxicology 75: 39-49
  • Nelms MD, Ates G, Madden JC, Vinken M, Cronin MTD, Rogiers V, Enoch SJ (2015) Proposal of an in silico profiler for categorisation of repeat dose toxicity data of hair dyes. Archives of Toxicology 89: 733-741
  • Gajewska M, Worth A, Urani C, Briesen H, Schramm K-W (2014) The acute effects of daily nicotine intake on heart rate – A toxicokinetic and toxicodynamic modelling study. Regulatory Toxicology and Pharmacology 70(1): 312-324
  • Przybylak KR, Alzahrani AR, Cronin MTD (2014) How does the quality of phospholipidosis data influence the predictivity of structural alerts? J. Chem. Inf. Model 54: 2224−2232
  • Tsakovska I, Al Sharif M, Alov P, Diukendjieva A, Fioravanzo E, Cronin MTD, Pajeva I (2014) Molecular modelling study of the PPARγ receptor in relation to the Mode of Action/Adverse Outcome Pathway framework for liver steatosis. Int. J. Mol. Sci. 15(5): 7651-7666
  • Gajewska M, Worth A, Urani C, Briesen H, Schramm K-W (2014) Application of physiologically based toxicokinetic modelling in oral-to-dermal extrapolation of threshold doses of cosmetic ingredients. Toxicology Letters 227: 189-202
  • Richarz AN, Schultz TW, Cronin MTD, Enoch SJ (2014) Experimental verification of structural alerts for the protein binding of sulfur-containing compounds. SAR and QSAR in Environmental Research 25(4): 325-341
  • Al Sharif M, Alov P, Vitcheva V, Pajeva I, Tsakovska I (2014) Modes-of-action related to repeated dose toxicity: from PPARgamma ligand-dependent dysregulation to non-alcoholic fatty liver disease. PPAR Research, Special issue „PPARs and Metabolic Syndrome”, Volume 2014 (2014), Article ID 432647
  • Steinmetz FP, Enoch SJ, Madden JC, Nelms MD, Rodriguez-Sanchez N, Rowe PH, Wen Y, Cronin MT (2014) Methods for assigning confidence to toxicity data with multiple values - Identifying experimental outliers. Sci Total Environ. 482-483: 358-365
  • Hewitt M, Enoch SJ, Madden JC, Przybylak KR, Cronin MTD (2013) Hepatotoxicity: A scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action. Critical Reviews in Toxicology 43: 537–558
  • Rodriguez-Sanchez N, Schultz TW, Cronin MTD, Enoch SJ (2013) Experimental verification of structural alerts for the protein binding of cyclic compounds acting as Michael acceptors. SAR QSAR Environ. Res. 24(11): 963-977
  • Nelms MD, Cronin MTD, Enoch SJ, Schultz TW (2013) Experimental verification, and domain definition, of structural alerts for protein binding: epoxides, lactones, nitroso, nitros, aldehydes and ketones. SAR and QSAR in Environmental Research 24(9): 695-709
  • Enoch SE, Cronin MTD, Schultz TW (2013) The definition of the toxicologically relevant applicability domain for the SNAr reaction for substituted pyridines and pyrimidines. SAR and QSAR in Environmental Research 24(5): 385-392
  • Piechota P, Cronin MTD, Hewitt M, Madden JC (2013) Pragmatic approaches to using computational methods to predict xenobiotic metabolism. J. Chem. Inf. Model. 53(6): 1282–1293
  • Péry ARR, Brochot C, Zeman F, Mombelli E, Desmots S, Pavan M, Fioravanzo E, Zaldivar J-M (2013) Prediction of dose - hepatotoxic response in humans based on toxicokinetic/toxicodynamic modeling with or without in vivo data: A case study with acetaminophen. Toxicology Letters 220: 26– 34
  • Palczewska A, Fu X, Trundle PT, Yang L, Neagu D (2013) Towards Model Governance in Predictive Toxicology. International Journal of Information Management 33(3): 567-582
  • Yang L, Neagu D, Cronin MTD, Hewitt M, Enoch SJ, Madden JC, Przybylak K (2013) Towards a fuzzy expert system on toxicological data quality assessment. Mol. Inf. 32(1): 65-78
  • Niklas J, Diaz Ochoa JG, Bucher J, Mauch K (2013) Quantitative evaluation and prediction of drug effects and toxicological risk using mechanistic multiscale models. Mol. Inf. 32(1): 14-23
  • Leist M, Lidbury BA, Yang C, Hayden PJ, Kelm JM, Ringeissen S, Detroyer A, Meunier JR, Rathman JF, Jackson Jr. GR, Stolper G, Hasiwa N (2012) Novel Technologies and an Overall Strategy to Allow Hazard Assessment and Risk Prediction of Chemicals, Cosmetics, and Drugs with Animal-Free Methods. Altex 29: 373–388
  • Diaz Ochoa JG, Bucher J, Péry ARR, Zaldivar Comenges JM, Niklas J, Mauch K (2012) A multi-scale modeling framework for individualized, spatiotemporal prediction of drug effects and toxicological risk. Front Pharmacol 3: 204. doi: 10.3389/fphar.2012.00204
  • Tonnelier A, Coecke S, Zaldivar JM (2012) Screening of chemicals for human bioaccumulative potential with a physiologically based toxicokinetic model. Archiv Toxicol 86(3): 393–403

 

Book Chapters

 

Online Publications

  • Cronin MTD, Madden JC, Richarz A-N (2012) The COSMOS Project: A Foundation for the Future of Computational Modelling of Repeat Dose Toxicity. AltTox.org

 

Other Publications

 

Journal Proceedings

  • Cronin MT, Enoch SJ, Madden JC, Nelms MD, Przybylak KR, Richarz AN, Steinmetz FP, Yang C (2015) Chemotypes for mitochondrial toxicity prediction. The Toxicologist – A Supplement to Toxicological Sciences 144: 526
  • Richarz AN, Bienfait B, Enoch SJ, Schwab C, Cronin MT, Yang C (2015) Cheminformatics approaches to tailor in silico profilers for refined category formation to support chemical safety assessment. The Toxicologist – A Supplement to Toxicological Sciences 144: 282
  • Steger-Hartmann T, Pognan F, Sanz F, Escher S, Briggs K, Kleinoeder T, Wichard J, Marc P, Schwab CH, Tarkhov A, Marusczyk J, Yang C (2015) Comparative data mining across multiple toxicity databases harmonized by eTox ontology to test hypotheses. The Toxicologist – A Supplement to Toxicological Sciences 144: 478
  • Bois F, Quignot N (2014) Physiologically based toxicokinetic models for prediction of complex metabolic interactions between chemical in mixtures. Toxicology Letters 229 Supplement: S18-19
  • Vitcheva V, Al Sharif M, Tsakovska I, Alov P, Mostrag-Szlichtyng A, Cronin MTD, Yang C, Pajeva I (2014) Description of the MoA/AOP linked with PPARgamma receptor dysregulation leading to liver fibrosis. Toxicology Letters 229 Supplement: S49
  • Madden J, Nelms M, Cronin MTD, Enoch S (2014) Identification of structural alerts for mitochondrial toxicity using chemotyper. Toxicology Letters 229 Supplement: S162
  • Mellor C, Cronin MTD, Steinmetz F (2014) Identification of in silico structural alerts for liver steatosis induced by nuclear receptor agonists. Toxicology Letters 229 Supplement: S162
  • Al Sharif M, Tsakovska I, Alov P, Vitcheva V, Pajeva I (2014) PPARγ-related hepatotoxic mode-of-action: quantitative characterization and in silico study of the molecular initiating event involving receptor activation. Altex Proceedings 3, 1/14: 56-57
  • Yang C (2014) Read-across at the crossroad of chemoinformatics and regulatory science. Altex Proceedings 3, 1/14: 65
  • Richarz A-N, Enoch SJ, Cronin MTD, Terfloth L, Schwab CH, Yang C (2014) Applying cheminformatics approaches to support toxicity prediction and safety assessment of chemicals through the development of robust categories. Altex Proceedings 3, 1/14: 68
  • Cronin MTD, Enoch SJ, Madden JC, Steinmetz FP, Przybylak KP, Richarz A-N, Yang C (2014) Using Adverse Outcome Pathways to support mechanistic in silico modelling: examples with organ level toxicity. Altex Proceedings 3, 1/14: 69
  • Terfloth L, Arvidson K, Muldoon-Jacobs K, Volarath P, Tarkhov A, Magdziarz T, Rathman J, Hristozov D, Yang C (2014) Metabolism simulation and toxicity prediction in the evaluation of food ingredient/contaminant safety. Altex Proceedings 3, 1/14: 79
  • Richarz A-N, Berthold MN, Fioravanzo E, Neagu D, Péry ARR, Worth AP, Yang C, Cronin MTD (2014) Computational approaches for the safety assessment of cosmetics-related chemicals: results from the COSMOS Project. Altex Proceedings 3, 1/14: 88
  • Cronin MTD, Richarz AN, Yang C (2014) Shared toxicity data: adding value to predictive models. Altex Proceedings 3, 1/14: 181
  • Cronin MT, Yang C (2014) Computational Approaches to Predict Repeat-Dose Toxicity: Lessons Learned from Cosmetic Ingredients. The Toxicologist – A Supplement to Toxicological Sciences 138: 5
  • Yang C, Ambrosio M, Arvidson K, Cronin MT, Fioravanzo E, Muldoon-Jacobs K, Keller D,  Rathman J, Richarz AN, Terfloth L, Tsakovska I, Vitcheva V, Worth AP (2014) Databases, Tools, and TTC Approach Applied to Chemicals in Cosmetics Products. The Toxicologist – A Supplement to Toxicological Sciences 138: 5
  • Fioravanzo E, Cronin MT, Pery AR, Terfloth L, Tsakovska I, Yang C, Worth AP (2014) Role of Bioavailability in Risk Assessment of Cosmetic Ingredients: Kinetics, Permeation, and Metabolism. The Toxicologist – A Supplement to Toxicological Sciences 138: 6
  • Cronin MT, Fioravanzo E, Pery AR, Terfloth L, Tsakovska I, Worth AP, Yang C (2014) Adverse Outcome Pathways (AOPs) for Target Organ Effects: The Role of Structural Alerts and Chemotypes for Liver Toxicity to Group Compounds and Apply Read-Across. The Toxicologist – A Supplement to Toxicological Sciences 138: 6
  • Arvidson K, McCarthy A, Hristozov D, Yang C, Cronin MT (2014) Applying Databases and Tools from COSMOS to the Scientific Needs of US FDA's CERES Project. The Toxicologist – A Supplement to Toxicological Sciences 138: 6
  • Richard AM, Yang C, Rathman J, Bienstock R, Martin MT, Truong L, Cronin MT, Tarkhov A, Schwab C (2014) US EPA's ToxCast, Tox21, and COSMOS Projects: Cheminformatics Approaches to Creating Data Linkages and Synergies. The Toxicologist – A Supplement to Toxicological Sciences 138: 6
  • Hristozov D, Jeliazkova N, Kleinoeder T, Miller S, Neagu D, Lan Y, Richarz AN, Hardy B, Cronin MT, Yang C (2014) Collaborative Interoperability between Public Projects to Support Replacement of In Vivo Repeated Dose Toxicity Testing. The Toxicologist – A Supplement to Toxicological Sciences 138: 111
  • Williams FM, Ambrosio M, Barrett G, Cronin MT, Guy RH, Plautz JR, Monteiro-Riviere NA, Roper C, Rothe H, Rua D, Verwei M, Yang C (2014) Threshold of Toxicological Concern (TTC); A Strategy to Support Application of TTC to Dermally Applied Cosmetic Ingredients. The Toxicologist – A Supplement to Toxicological Sciences 138: 168
  • Muldoon-Jacobs K, Boobis AR, Barlow S, Felter SP, Hollnagel HM, Keller D, Vitcheva V, Arvidson K, Worth AP, Yang C (2014) Development of Noncancer Threshold of Toxicological Concern (TTC) Database to Support Alternative Assessment Methods for Cosmetics-Related Chemicals. The Toxicologist – A Supplement to Toxicological Sciences 138: 419
  • Mostrag-Szlichtyng AS, Vitcheva V, Nelms MD, Alov P, Tsakovska I, Enoch SJ, Worth AP, Cronin MT, Yang C (2014) Data Mining Approach to Formulate Alerting Chemotypes for Liver Steatosis/Steatohepatitis/Fibrosis. The Toxicologist – A Supplement to Toxicological Sciences 138: 602
  • Nelms MD, Cronin MT, Richarz AN, Yang C, Enoch SJ (2014) Development of an In Silico Profiler for Mitochondrial Toxicity. The Toxicologist – A Supplement to Toxicological Sciences 138: 605
  • Terfloth L, Arvidson K, Muldoon-Jacobs K, Volarath P, Tarkhov A, Magdziarz T, Rathman J, Hristozov D, Yang C (2014) Metabolism Simulation and Toxicity Prediction in the Evaluation of Food Ingredient/Contaminant Safety. The Toxicologist – A Supplement to Toxicological Sciences 138: 607
  • Richarz AN, Schultz TW, Yang C, Cronin MT, Enoch SJ (2014) Read-Across Driven by Molecular Initiating Events: Comparison of In Silico Profiling with Experimental Results for Reactivity. The Toxicologist – A Supplement to Toxicological Sciences 138: 612
  • Madden J, Hewitt M, Enoch S, Piechota P, Richarz A, Cronin M (2013) Modelling local and systemic toxicity: incorporation of in silico predictions in the development of adverse outcome pathways. ALTEX Proceedings 2(2): 74
  • Madden J, Richarz A, Neagu D, Yang C, Fioravanzo E, Pery A, Worth A, Berthold M, Cronin M (2013) The COSMOS project – developing integrated computational approaches to predict repeated dose toxicity. ALTEX Proceedings 2(2): 75
  • Al Sharif M, Alov P, Cronin M, Fioravanzo E, Tsakovska I, Vitcheva V, Worth A, Yang C, Pajeva I (2013) Toward better understanding of liver steatosis MoA: Molecular modelling study of PPAR gamma receptor. Toxicology Letters 221 Supplement: S85
  • Diaz Ochoa JG, Bucher J, Niklas J, Mauch K (2013) Multi-scale modeling for individualized spatiotemporal prediction of drug effects. Toxicology Letters 221 Supplement: S83-84
  • Fioravanzo E, Bassan A, Cronin MTD, Kovarich S, Manelfi C, Richarz A-N, Tsakovska I, Worth AP (2013) Molecular modelling of LXR binding to evaluate the potential for liver steatosis. Toxicology Letters 221 Supplement: S83
  • Paini A, Sala Benito JV, Mennecozzi M, Gajewska M, Worth A, Zaldivar Comenges JM (2013) Modelling chemically-induced cell toxicity: An open source implementation of a virtual cell based assay model. Toxicology Letters 221 Supplement: S82
  • Paini A, Sala Benito JV, Gajewska M, Worth A, Zaldivar Comenges JM (2013) Human bioaccumulation potential simulated in R and implemented into KNIME interface. Toxicology Letters 221 Supplement: S82
  • Richarz A-N, Enoch S, Hewitt M, Madden J, Nelms M, Przybylak K, Yang C, Berthold M, Meinl T, Ohl P, Cronin M  (2013) In silico workflows for toxicity prediction implemented into KNIME. Toxicology Letters 221 Supplement: S81
  • Richarz A-N, Neagu D, Yang C, Fioravanzo E, Péry A, Worth A, Berthold M, Cronin M (2013) Development of integrated in silico models for toxicity prediction focussing on cosmetic ingredients. Toxicology Letters 221 Supplement: S81
  • Yang C, Ambrosio M, Arvidson K, Barlow S, Boobis A, Checheva M, Cronin M, Felter S, Fioravanzo E, Hollnagel H, Hristozov D, Jacobs K, Keller D, Mostrag-Szylchtying A, Nelms M, Rathman J, Richarz A, Tsakovska I, Vidry S, Vitcheva V, Worth A (2013) Development of new COSMOS oRepeatDose and non-cancer Threshold of Toxicological Concern (TTC) databases to support alternative testing methods for cosmetics related chemicals. Toxicology Letters 221 Supplement: S80
  • Vitcheva V, Mostrag-Szychtying A, Nelms M, Alov P, Enoch S, Tsakovka I, Rathman J, Cronin M (2013) Data mining toxicity effects through an ontology approach to investigate toxicity mode of action. Toxicology Letters 221 Supplement: S80
  • Cronin M, Enoch S, Madden J, Richarz A, Roberts D (2013) Category formation and read-across for toxicity prediction: A review of the current status and future directions. Toxicology Letters 221 Supplement: S79-S80
  • Cronin MTD, Madden JC, Richarz A-N, Nelms MD, Steinmetz F (2013) Applying read-across for quantitative chronic toxicity prediction. Toxicology Letters 221 Supplement: S52
  • Williams FM, Ambrosio M, Barrett G, Cronin M, Guy RH, Plautz J, Roper C, Rothe H, Rua D, Verwei M, Yang C (2013) Threshold of toxicological concern (TTC) task force: a strategy to support application of TTC to dermally applied cosmetic ingredients. Toxicology Letters 221 Supplement: S35
  • Hollnagel HM, Ambrosio M, Boobis AR, Cronin M, Felter SP, Keller D, Muldoon Jacobs KL, Safford R, Vitcheva V, Worth AP, Yang C  (2013) TTC Task Force: Development of a cosmetics database to support application of TTC to cosmetic ingredients (EU Cosmos project). Toxicology Letters 221 Supplement: S35
  • Cronin MT, Enoch SJ, Hewitt M, Madden JC, Nelms MD, Przybylak KR, Richarz A-N (2013) Improved in silico methods to group liver toxicants related to Adverse Outcome Pathways. The Toxicologist – A Supplement to Toxicological Sciences 132: 189
  • Rathman J, Yang C, Arvidson K, Cronin MT, Enoch S, Hristozov D, Lan Y, Madden JC, Neagu D, Richarz AN, Ridley M, Sacher O, Schwab C, Yang L (2013) Development of a COSMOS Database to support in silico modelling for cosmetics ingredients and related chemicals. The Toxicologist – A Supplement to Toxicological Sciences 132: 185
  • Richarz A-N, Enoch SJ, Hewitt M, Madden JC, Przybylak K, Yang C, Berthold MR, Meinl T, Ohl P, Cronin MT (2013) Flexible and transparent computational workflows for the prediction of target organ toxicity. The Toxicologist – A Supplement to Toxicological Sciences 132: 183
  • Diaz Ochoa JG, Bucher J, Niklas J, Mauch K (2013) Multiscale modeling for individualized spatiotemporal prediction of drug effects. The Toxicologist – A Supplement to Toxicological Sciences 132: 118
  • Cronin MTD, Enoch SJ, Nelms MD, Madden JC, Richarz A-N, Yang C (2013) Linking chemical categories to adverse outcome pathways for chronic toxicity. International Journal of Toxicology 32: 65
  • Richarz A-N, Berthold MR, Fioravanzo E, Neagu D, Yang C, Zaldıvar-Comenges J-M, Cronin MTD (2013) Integrated in silico modeling for the prediction of chronic toxicity. International Journal of Toxicology 32: 72-73
  • Jacobs K, Arvidson K, Cronin MT, Enoch S, Felter SP, Fioravanzo E, Madden JC, Pavan M, Richarz A, Safford R, Worth A, Yang C, ILSI EU Expert Group (2012) Development of a new non-cancer TTC database for cosmetics ingredients: a collaborative project between the EC, COLIPA and ILSI Europe. The Toxicologist – A Supplement to Toxicological Sciences 126: 52
  • Aungst J, Muldoon-Jacobs K, Rua D, Arvidson K, Hristozov D, Mugabe B, Matthews EJ, McCarthy A, Yang C, Cheeseman MA (2012) Revisiting the TTC approach for cancer assessment: Part of a road map of computational methods at FDA CFSAN OFAS. The Toxicologist – A Supplement to Toxicological Sciences 126: 61
  • Yang C, Worth AP, Arvidson KB, Richard AM (2012) A Mode-of-Action-based QSAR approach to improve understanding of developmental toxicity. The Toxicologist – A Supplement to Toxicological Sciences 126: 385
  • Cronin MTD, Ellison CM, Enoch SJ, Hewitt M, Madden JC, Przybylak K, Schwöbel JAH (2011) Electrophilic reaction chemistry to predict genotoxicity through mechanistically derived grouping and read-across: links to Adverse Outcome Pathways. Altex 28 (Special Issue): 108 
  • Richarz AN, Cronin MTD, Neagu DC, Yang C, Zaldivar-Comenges JM, Berthold M (2011) COSMOS – A new European project to develop computational models for the repeat dose toxicity of cosmetic ingredients. Altex 28 (Special Issue): 39-40

 

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This is European Comission Project. Seventh Framework Programme. Cosmetics Europe, The Personal Care Association. COLIPA, The European trade association for the cosmetic, toiletry and perfumery industry.