Article

Cronin, M, Basiri, H, Chrysochoou, G, Enoch, SJ, Firman, JW, Spinu, N and Madden, JC (2024) The predictivity of QSARs for toxicity: Recommendations for improving model performance. Computational Toxicology, 33.

Achar, J, Firman, JW, Cronin, MTD and Öberg, G (2024) A framework for categorizing sources of uncertainty in in silico toxicology methods: considerations for chemical toxicity predictions. Regulatory Toxicology and Pharmacology, 154. ISSN 0273-2300

Firman, JW, Boobis, A, Hollnagel, HM, Kaiser, S, Lovell, DP, Moretto, A, Mueller, S, Rider, CV, Schmidt, F, Stice, S, Wijeyesakere, SJ, Borja, G and Patlewicz, G (2024) Evaluating the consistency of judgments derived through both in silico and expert application of the Cramer classification scheme. Food and Chemical Toxicology, 194. ISSN 0278-6915

Achar, J, Firman, JW, Tran, C, Kim, D, Cronin, MTD and Öberg, G (2024) Analysis of implicit and explicit uncertainties in QSAR prediction of chemical toxicity: A case study of neurotoxicity. Regulatory Toxicology and Pharmacology, 154. p. 105716. ISSN 0273-2300

de Souza, IR, Iulini, M, Galbiati, V, Rodrigues, AC, Gradia, DF, Andrade, AJM, Firman, JW, Pestana, C, Leme, DM and Corsini, E (2024) The evaluation of skin sensitization potential of the UVCB substance diisopentyl phthalate by in silico and in vitro methods. Archives of Toxicology. ISSN 0340-5761

Achar, J, Cronin, MTD, Firman, JW and Öberg, G (2024) A problem formulation framework for the application of in silico toxicology methods in chemical risk assessment. Archives of Toxicology. ISSN 0340-5761

Barnes, D, Firman, JW, Belfield, SJ, Cronin, MTD, Vinken, M, Janssem, M and Masereeuw, R (2024) Development of an adverse outcome pathway network for nephrotoxicity. Archives of Toxicology. ISSN 0340-5761

Furuhama, A, Kitazawa, A, Yao, Y, Matos dos Santos, CE, Rathman, J, Yang, C, Ribeiro, JV, Cross, K, Myatt, G, Raitano, G, Benfenati, E, Jeliazkova, N, Saiakhov, R, Chakravarti, S, Foster, RS, Bossa, C, Laura Battistelli, C, Benigni, R, Sawada, T, Wasada, H et al, Hashimoto, T, Wu, M, Barzilay, R, Daga, PR, Clark, RD, Mestres, J, Montero, A, Gregori- Puigjané, E, Petkov, P, Ivanova, H, Mekenyan, O, Matthews, S, Guan, D, Spicer, J, Lui, R, Uesawa, Y, Kurosaki, K, Matsuzaka, Y, Sasaki, S, Cronin, M, Belfield, J, Firman, JW, Spînu, N, Qiu, M, Keca, JM, Gini, G, Li, T, Tong, W, Hong, H, Liu, Z, Igarashi, Y, Yamada, H, Sugiyama, K-L and Honma, M (2023) Evaluation of QSAR models for predicting mutagenicity: outcome of the Second Ames/QSAR international challenge project. SAR and QSAR in Environmental Research, 34 (12). pp. 983-1001. ISSN 1026-776X

Yang, C, Rathman, JF, Ribeiro, V, Batke, M, Escher, SE, Firman, JW, Hobocienski, B, Kellner, R, Mostrag, A, Przybylak, KR and Cronin, MTD (2023) Update of the Cancer Potency Database (CPDB) to enable derivations of Thresholds Of Toxicological Concern (TTC) for cancer potency. Food and Chemical Toxicology, 182. ISSN 0278-6915

Belfield, SJ, Cronin, MTD, Enoch, SJ and Firman, JW (2023) Guidance for good practice in the application of machine learning in development of toxicological quantitative structure-activity relationships (QSARs). PLOS ONE, 18 (5).

Yang, C, Rathman, JF, Bienfait, B, Burbank, M, Detroyer, A, Enoch, SJ, Firman, JW, Gutsell, S, Hewitt, NJ, Hobocienski, B, Mostrag-Szlichtyng, A, Krueger, CT, Lester, C, Mahoney, C, Najjar, A, Ouédraogo, G, Przybylak, KR, Ribeiro, JF and Cronin, M (2023) The role of a molecular informatics platform to support next generation risk assessment. Computational Toxicology, 26. ISSN 2468-1113

Cronin, M, Belfield, SJ, Briggs, K, Enoch, SJ, Firman, JW, Frericks, M, Garrard, C, MacCallum, P, Madden, JC, Pastor, M, Sanz, F, Soininen, I and Sousoni, D (2023) Making in silico predictive models for toxicology FAIR. Regulatory Toxicology and Pharmacology, 140. ISSN 0273-2300

Firman, JW, Ebbrell, DJ, Bauer, FJ, Sapounidou, M, Hodges, G, Campos, B, Roberts, J, Gutsell, S, Thomas, PC, Bonnell, M and Cronin, MTD (2022) Construction of an In Silico Structural Profiling Tool Facilitating Mechanistically Grounded Classification of Aquatic Toxicants. Environmental Science and Technology. ISSN 0013-936X

Belfield, SJ, Firman, JW, Enoch, SJ, Madden, JC, Erik Tollefsen, K and Cronin, MTD (2022) A Review of Quantitative Structure-Activity Relationship Modelling Approaches to Predict the Toxicity of Mixtures. Computational Toxicology. p. 100251. ISSN 2468-1113

Cronin, MTD, Bauer, FJ, Bonnell, M, Campos, B, Ebbrell, DJ, Firman, JW, Gutsell, S, Hodges, G, Patlewicz, G, Sapounidou, M, Spinu, N, Thomas, PC and Worth, AP (2022) A scheme to evaluate structural alerts to predict toxicity – Assessing confidence by characterising uncertainties. Regulatory Toxicology and Pharmacology, 135. ISSN 0273-2300

Pestana, C, Enoch, SJ, Firman, JW, Madden, JC, Spinu, N and Cronin, MTD (2022) A Strategy to Define Applicability Domains for Read-Across. Computational Toxicology, 22. ISSN 2468-1113

Firman, JW, Cronin, MTD, Rowe, P, Semenova, E and Doe, JE (2022) The use of Bayesian methodology in the development and validation of a tiered assessment approach towards prediction of rat acute oral toxicity. Archives of Toxicology. ISSN 0340-5761

Thompson, C, Firman, JW, Goldsmith, M, Grulke, C, Tan, Y-M, Paini, A, Penson, P, Sayre, R, Webb, S and Madden, JC (2021) A systematic review of published physiologically-based kinetic models and an assessment of their chemical space coverage. Alternatives to Laboratory Animals, 49 (5). pp. 197-208. ISSN 0261-1929

Arnesdotter, E, Spinu, N, Firman, JW, Ebbrell, DJ, Cronin, MTD, Vanhaecke, T and Vinken, M (2021) Derivation, characterisation and analysis of an adverse outcome pathway network for human hepatotoxicity. Toxicology. ISSN 0300-483X

Belfield, SJ, Enoch, SJ, Firman, JW, Madden, JC, Schultz, TW and Cronin, MTD (2021) Determination of “Fitness-for-Purpose” of Quantitative Structure-Activity Relationship (QSAR) Models to Predict (Eco-)Toxicological Endpoints for Regulatory Use. Regulatory Toxicology and Pharmacology, 123. ISSN 0273-2300

Bury, D, Alexander-White, C, Clewell, H, Cronin, MTD, Desprez, B, Detroyer, A, Efremenko, A, Firman, JW, Hack, E, Hewitt, NJ, Kenna, G, Klaric, M, Lester, C, Mahoney, C, Ouédraogo, G, Paini, A and Schepky, A (2021) New Framework for a Non-Animal Approach Adequately Assures the Safety of Cosmetic Ingredients – A Case Study on Caffeine. Regulatory Toxicology and Pharmacology, 123. ISSN 0273-2300

Pestana, C, Firman, JW and Cronin, MTD (2020) Incorporating Lines of Evidence from New Approach Methodologies (NAMs) to Reduce Uncertainties in a Category Based Read-Across: A Case Study for Repeated Dose Toxicity. Regulatory Toxicology and Pharmacology, 120. ISSN 0273-2300

Firman, JW, Pestana, CB, Rathman, JF, Vinken, M, Yang, C and Cronin, MTD (2020) A robust, mechanistically-based in silico structural profiler for hepatic cholestasis. Chemical Research in Toxicology, 34 (2). pp. 641-655. ISSN 0893-228X

Firman, JW, Punt, A, Cronin, MTD, Boobis, AR, Wilks, MF, Hepburn, PA, Thief, A and Fussell, KC (2020) Exploring the Potential of ToxCast Data in Supporting Read-across for Evaluation of Food Chemical Safety. Chemical Research in Toxicology, 34 (2). pp. 300-312. ISSN 0893-228X

Mellor, CL, Tollefsen, K-E, LaLone, C, Cronin, MTD and Firman, JW (2020) In silico identification of chemicals capable of binding to the ecdysone receptor. Environmental Toxicology and Chemistry, 39 (7). pp. 1438-1450. ISSN 0730-7268

Pawar, G, Madden, JC, Ebbrell, DJ, Firman, JW and Cronin, MTD (2019) In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR. Frontiers in Pharmacology, 10. ISSN 1663-9812

Tomlinson, L, Hyndman, L, Firman, JW, Bentley, R, Kyffin, JA, Webb, SD, McGinty, S and Sharma, P (2019) In vitro Liver Zonation of Primary Rat Hepatocytes. Frontiers in Bioengineering and Biotechnology, 7 (17). ISSN 2296-4185

Firman, JW, Belfield, SJ, Chen, G, Jackson, M, Lam, FH, Richmond, C, Smith, J, Steinmetz, FP and Cronin, MTD (2019) Chemoinformatic Consideration of Novel Psychoactive Substances: Compilation and Preliminary Analysis of a Categorised Dataset. Molecular Informatics, 38 (8-9). ISSN 1611-0218

Mellor, CL, Marchese Robinson, RL, Benigni, R, Ebbrell, DJ, Enoch, SJ, Firman, JW, Madden, JC, Pawar, G, Yang, C and Cronin, MTD (2018) Molecular Fingerprint-Derived Similarity Measures for Toxicological Read-Across: Recommendations for Optimal Use. Regulatory Toxicology and Pharmacology, 101. pp. 121-134. ISSN 0273-2300

Copple, I, Mercer, A, Firman, JW, Donegan, G, Herpers, B, Wong, M, Chadwick, J, Bringela, A, Cristiano, M, van de Water, B, Ward, S, O'Neill, P and Park, BK (2012) Examination of the Cytotoxic and Embryotoxic Potential and Underlying Mechanisms of Next-Generation Synthetic Trioxolane and Tetraoxane Antimalarials. Molecular Medicine, 18 (7). pp. 1045-1055. ISSN 1076-1551