The application of molecular modelling in the safety assessment of chemicals: A case study on ligand-dependent PPAR?? dysregulation, Toxicology, vol.392, 2016. ,
DOI : 10.1016/j.tox.2016.01.009
In vitro toxicity of zamifenacin (UK-76,654) and metabolites in primary hepatocyte cultures, Xenobiotica, vol.266, issue.9, pp.895-908, 1998. ,
DOI : 10.1016/S0091-679X(08)61797-5
Adverse outcome pathways: A conceptual framework to support ecotoxicology research and risk assessment, Environmental Toxicology and Chemistry, vol.38, issue.3, pp.29-730, 2010. ,
DOI : 10.1201/9780203647295.ch2
Application of Mass Balance Models and the Chemical Activity Concept To Facilitate the Use of in Vitro Toxicity Data for Risk Assessment, Environmental Science & Technology, vol.48, issue.16, pp.9770-9779, 2014. ,
DOI : 10.1021/es501955g
Microfluidic organs-on-chips, Nature Biotechnology, vol.13, issue.8, pp.760-772, 2014. ,
DOI : 10.1039/b917763a
Chemical Safety Assessment Using Read-Across: Assessing the Use of Novel Testing Methods to Strengthen the Evidence Base for Decision Making, Environmental Health Perspectives, vol.123, issue.12, pp.1232-1240, 2015. ,
DOI : 10.1289/ehp.1409342
PBPK modelling of inter-individual variability in the pharmacokinetics of environmental chemicals, Toxicology, vol.278, issue.3, pp.256-267, 2010. ,
DOI : 10.1016/j.tox.2010.06.007
URL : https://hal.archives-ouvertes.fr/ineris-00961755
IPCS Framework for Analyzing the Relevance of a Noncancer Mode of Action for Humans, Critical Reviews in Toxicology, vol.35, issue.2, pp.38-87, 2008. ,
DOI : 10.1080/10408440591007313
Scientific methodologies for the assessment of combined effects of chemicals ? a survey and literature review, 2015. Available from ,
Estimation of toxic hazard???A decision tree approach, Food and Cosmetics Toxicology, vol.16, issue.3, pp.255-276, 1978. ,
DOI : 10.1016/S0015-6264(76)80522-6
Development of an in vitro renal epithelial disease state model for xenobiotic toxicity testing, Development of an in vitro renal epithelial disease state model for xenobiotic toxicity testing, pp.128-137, 2015. ,
DOI : 10.1016/j.tiv.2014.11.015
URL : https://hal.archives-ouvertes.fr/ineris-01855196
Phisiologically Based Pharmacokinetic Modelling, Preclinical Developmental handbook: ADME and E, Berggren et al. Computational Toxicology, vol.4, pp.31-44, 2017. ,
, Biophamaceutical Properties, 2008.
SEURAT: Safety Evaluation Ultimately Replacing Animal Testing???Recommendations for future research in the field of predictive toxicology, Archives of Toxicology, vol.56, issue.1, pp.89-104, 2015. ,
DOI : 10.1016/j.yrtph.2009.09.006
A quantitative property-property relationship (QPPR) approach to estimate in vitro tissue-blood partition coefficients of organic chemicals in rats and humans, Archives of Toxicology, vol.72, issue.1, pp.17-25, 1997. ,
DOI : 10.1007/s002040050463
The ToxCast Program for Prioritizing Toxicity Testing of Environmental Chemicals, Toxicological Sciences, vol.2, issue.1, pp.5-12, 2007. ,
DOI : 10.2217/14622416.7.2.177
Methods for Assessing Dermal Bioavailability, Applied In Vitro Toxicology, vol.1, issue.2, pp.147-164, 2015. ,
DOI : 10.1089/aivt.2015.0003
, Regulation (EC) No, EC (European Community) of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), 1907.
, Regulation (EC) No 1223/2009 of the European Parliament on cosmetic products, amended by EU (2013) Commission Regulation No 344, EC (European Community), 2009.
, How to Report Read-Across and Categories. ECHA-10-B-11.1-EN, 2012, Available from, ECHA (European Chemicals Agency)
, Grouping of Substances and Read-Across Approach Part 1: Introductory Note. ECHA-13-R-02-EN, 2013a. Available from, ECHA (European Chemicals Agency)
, Read-Across Illustrative Example Part 2: Example 1 ? Analogue Approach: Similarity Based on Breakdown Products. ECHA- 13-R-03-EN, 2013b. Available from, ECHA (European Chemicals Agency), 10162.
, Read-Across Assessment Framework (RAAF), 2015 Available from, ECHA (European Chemicals Agency)
, Scientific Opinion on Exploring options for providing advice about possible human health risks based on the concept of Threshold of Toxicological Concern (TTC), EFSA (European Food Safety Authority), 2012.
, Draft Guidance on Uncertainty in EFSA Scientific Assessment Available from, 2015.
, European Food Safety Authority) and WHO (World Health Organization), Review of the Threshold of Toxicological Concern (TTC) approach and development of new TTC decision tree Available from: https, EFSA, 2016.
A review of the electrophilic reaction chemistry involved in covalent DNA binding, Critical Reviews in Toxicology, vol.31, issue.8, pp.728-748, 2010. ,
DOI : 10.1002/(SICI)1098-2280(1998)31:4<362::AID-EM9>3.0.CO;2-K
A review of the electrophilic reaction chemistry involved in covalent protein binding relevant to toxicity, Critical Reviews in Toxicology, vol.30, issue.9, pp.41-783, 2011. ,
DOI : 10.1016/j.taap.2004.11.006
, EPI Suite?-Estimation Program Interface Available from: https://www.epa.gov/tsca-screening-tools/epi- suitetm-estimation-program-interface, EPA, 2015.
, ToxCast? Data, National Center for Computational Toxicology Available from, EPA, 2014.
, Directive 2010/63/EU of the European Parliament on the protection of animals used for scientific purposes, 2010.
Molecular modelling of LXR binding to evaluate the potential for liver steatosis, Toxicology Letters, vol.221, pp.221-83, 2013. ,
DOI : 10.1016/j.toxlet.2013.05.092
Hepatotoxicity of piperonyl butoxide in male F344 rats, Toxicology, vol.84, issue.1-3, pp.171-183, 1993. ,
DOI : 10.1016/0300-483X(93)90115-9
The development of high-content screening (HCS) technology and its importance to drug discovery, Expert Opinion on Drug Discovery, vol.7, issue.5, pp.1-14, 2016. ,
DOI : 10.1038/nrd4596
In vitro-to-in vivo correlation of the skin penetration, liver clearance and hepatotoxicity of caffeine, Food and Chemical Toxicology, vol.75, pp.75-114, 2015. ,
DOI : 10.1016/j.fct.2014.10.017
The SEURAT-1 approach towards animal free human safety assessment, ALTEX, vol.32, issue.1, pp.9-24, 2015. ,
DOI : 10.14573/altex.1408041
Toward the replacement of animal experiments through the bioinformatics-driven analysis of 'omics' data from human cell cultures, Altern. Lab. Anim, vol.43, issue.5, pp.325-332, 2015. ,
Dose metric considerations in in vitro assays to improve quantitative in vitro???in vivo dose extrapolations, Toxicology, vol.332, pp.30-40, 2015. ,
DOI : 10.1016/j.tox.2013.08.012
European consumer exposure to cosmetic products, a framework for conducting population exposure assessments, Food and Chemical Toxicology, vol.45, issue.11, pp.45-2097, 2007. ,
DOI : 10.1016/j.fct.2007.06.017
Hepatotoxicity: A scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action, Critical Reviews in Toxicology, vol.43, issue.7, pp.43-537, 2013. ,
DOI : 10.1016/S0009-2797(01)00283-6
Final report on the development of non-cancer threshold of toxicological concern (TTC) database to support alternative assessment methods for cosmetics-related chemicals, Toxicologist, vol.150, issue.349, 2016. ,
Adverse outcome patway development from protein alkylation to liver fibrosis, Arch. Toxicol, pp.10-1007 ,
Human Skin Absorption, Quantitative Structure-Activity Relationships, vol.270, issue.6, pp.473-479, 1997. ,
DOI : 10.1111/j.2042-7158.1995.tb05725.x
, National Library of Medicine. http:// toxnet.nlm.nih.gov/cgi-bin/sis/htmlgen?HSDB and search on CAS number, HSDB (Hazardous Substances Data Bank), 2009.
, Safrole, isosafrole, and dihydroisosafrole Chlorinated Hydrocarbons, Aromatic Amines, N-Nitroso Compounds and Natural Products, Some Inorganic Substances, pp.169-174, 1972.
, Safrole, isosafrole, and dihydrosafrole, Some Naturally Occurring Substances. IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Humans, pp.231-244, 1976.
Open TG-GATEs: a large-scale toxicogenomics database, Nucleic Acids Research, vol.34, issue.D1, pp.921-927, 2015. ,
DOI : 10.1002/jat.2933
Concepts and Applications of Molecular Similarity, 1990. ,
Estimating Toxicity-Related Biological Pathway Altering Doses for High-Throughput Chemical Risk Assessment, Chemical Research in Toxicology, vol.24, issue.4, pp.24451-24462, 2011. ,
DOI : 10.1021/tx100428e
Analysis of the effects of cell stress and cytotoxicity on in vitro assay activity across a diverse chemical and assay space, Toxicol. Sci, 2016. ,
Assessment of mixtures ? Review of regulatory requirements and guidance ,
A Systematic Approach for Evaluating the Quality of Experimental Toxicological and Ecotoxicological Data, Regulatory Toxicology and Pharmacology, vol.25, issue.1, pp.1-5, 1997. ,
DOI : 10.1006/rtph.1996.1076
Cancer Biology, Toxicology and Alternative Methods Development Go Hand-in-Hand, Basic & Clinical Pharmacology & Toxicology, vol.2, issue.Database issue, pp.50-58, 2014. ,
DOI : 10.1186/1758-2946-2-7
State of the art report on mixture toxicity Available from, 2009. ,
Development of a Partition-Controlled Dosing System for Cell Assays, Chemical Research in Toxicology, vol.23, issue.11, pp.1806-1814, 2010. ,
DOI : 10.1021/tx1002595
Biokinetics in repeated-dosing in vitro drug toxicity studies, Toxicol. In Vitro, vol.301, pp.217-224, 2015. ,
Toxicity Testing in the 21st Century: A Vision and a Strategy, Journal of Toxicology and Environmental Health, Part B, vol.113, issue.4, pp.51-138, 2010. ,
DOI : 10.1080/03602530600971974
Mode-of-action working group: capturing mode-ofaction, Towards the Replacement of in vivo Repeated Dose Systemic Toxicity, pp.283-322, 2013. ,
Description of Prototype Modes-of-Action, 2012. ,
Transcriptomics hit the target: Monitoring of ligand-activated and stress response pathways for chemical testing, Toxicology in Vitro, vol.30, issue.1 ,
DOI : 10.1016/j.tiv.2014.12.011
, Pt A), pp.7-18, 2015.
Novel human hepatic organoid model enables testing of drug-induced liver fibrosis in??vitro, Biomaterials, vol.78, pp.1-10, 2016. ,
DOI : 10.1016/j.biomaterials.2015.11.026
Physiologically Based Biokinetic (PBBK) Modeling of Safrole Bioactivation and Detoxification in Humans as Compared With Rats, Toxicological Sciences, vol.100, issue.2, pp.301-316, 2012. ,
DOI : 10.1093/toxsci/kfm232
Malabaricone C-containing mace extract inhibits safrole bioactivation and DNA adduct formation both in vitro and in vivo, Food and Chemical Toxicology, vol.66, pp.31-44, 2017. ,
DOI : 10.1016/j.fct.2014.01.043
, in vivo Food Chem. Toxicol, vol.66, pp.373-384, 2014.
Using Molecular Initiating Events to Develop a Structural Alert Based Screening Workflow for Nuclear Receptor Ligands Associated with Hepatic Steatosis, Chemical Research in Toxicology, vol.29, issue.2, pp.29-203, 2016. ,
DOI : 10.1021/acs.chemrestox.5b00480
Structure-activity studies of the carcinogenicities in the mouse and rat of some naturally occurring and synthetic alkenylbenzene derivatives related to safrole and estragole, Cancer Res, pp.43-1124, 1983. ,
Correlation of structural class with no-observed-effect levels: A proposal for establishing a threshold of concern, Food and Chemical Toxicology, vol.34, issue.9, pp.34-829, 1996. ,
DOI : 10.1016/S0278-6915(96)00049-X
Proposal of an in silico profiler for categorisation of repeat dose toxicity data of hair dyes, Archives of Toxicology, vol.40, issue.1, pp.733-741, 2015. ,
DOI : 10.1146/annurev.pharmtox.40.1.353
Profiler for Mitochondrial Toxicity, Chemical Research in Toxicology, vol.28, issue.10, pp.1891-1902, 2015. ,
DOI : 10.1021/acs.chemrestox.5b00275
, Toxicity Testing in the 21st Century: A Vision and a Strategy, NRC, 2007.
, Chemical Safety Assessment Workflow Based on Exposure Considerations and Non-animal Methods. Series on Testing & Assessment No. 275, OECD, vol.27, 2017.
Navigating through the minefield of read-across tools: A review of in silico tools for grouping, Computational Toxicology, vol.3, pp.1-18, 2017. ,
DOI : 10.1016/j.comtox.2017.05.003
A Computer Program for Classifying Plants, Science, vol.132, issue.3434, pp.1115-1118, 1960. ,
DOI : 10.1126/science.132.3434.1115
Internal threshold of toxicological concern values: enabling route-to-route extrapolation, Archives of Toxicology, vol.98, issue.11, pp.941-948, 2015. ,
DOI : 10.1002/jps.21730
In vivo validation of DNA adduct formation by estragole in rats predicted by physiologically based biodynamic modelling, Mutagenesis, vol.180, issue.6, pp.653-663, 2012. ,
DOI : 10.1016/j.toxlet.2008.05.021
Pragmatic Approaches to Using Computational Methods To Predict Xenobiotic Metabolism, Journal of Chemical Information and Modeling, vol.53, issue.6, pp.1282-1293, 2013. ,
DOI : 10.1021/ci400050v
How Does the Quality of Phospholipidosis Data Influence the Predictivity of Structural Alerts?, Journal of Chemical Information and Modeling, vol.54, issue.8, pp.54-2224, 2014. ,
DOI : 10.1021/ci500233k
Evaluation of Interindividual Human Variation in Bioactivation and DNA Adduct Formation of Estragole in Liver Predicted by Physiologically Based Kinetic/Dynamic and Monte Carlo Modeling, Chemical Research in Toxicology, vol.29, issue.4, pp.29-659, 2016. ,
DOI : 10.1021/acs.chemrestox.5b00493
The application of 3D cell models to support drug safety assessment: Opportunities & challenges, Advanced Drug Delivery Reviews, vol.69, issue.70, pp.69-70, 2014. ,
DOI : 10.1016/j.addr.2013.12.005
, The SCCS's notes of guidance for the testing of cosmetic substances and their safety evaluation, 8th revision Available from, SCCS (Scientific Committee on Consumer Safety), 2012.
Scientific Committee on Consumer Safety/Scientific Committee on Health and Environmental Risks/Scientific Committee on Emerging and Newly Identified Health Risks), Opinion on the Use of the Threshold of Toxicological Concern (TTC) Approach for Human Safety Assessment of Chemical Substances with focus on Cosmetics and Consumer Products Available from, 2012. ,
A strategy for structuring and reporting a read-across prediction of toxicity, Regulatory Toxicology and Pharmacology, vol.72, issue.3, pp.72-586, 2015. ,
DOI : 10.1016/j.yrtph.2015.05.016
Determination of estragole, safrole and eugenol methyl ether in food products, Food Chemistry, vol.81, issue.3, pp.469-475, 2003. ,
DOI : 10.1016/S0308-8146(03)00004-9
Cellular Stress Response Pathway System as a Sentinel Ensemble in Toxicological Screening, Toxicological Sciences, vol.105, issue.182, pp.202-225, 2009. ,
DOI : 10.1073/pnas.0801453105
Screening Chemicals for Receptor-Mediated Toxicological and Pharmacological Endpoints: Using Public Data to Build Screening Tools within a KNIME Workflow, Molecular Informatics, vol.70, issue.2-3, pp.34-171, 2015. ,
DOI : 10.1016/j.yrtph.2014.09.009
Systems Toxicology: From Basic Research to Risk Assessment, Chemical Research in Toxicology, vol.27, issue.3, pp.27-314, 2014. ,
DOI : 10.1021/tx400410s
Stem Cell-Derived Systems in Toxicology Assessment, Stem Cells and Development, vol.24, issue.11, pp.1284-1296, 2015. ,
DOI : 10.1089/scd.2014.0540
Janusch-Roi, Berggren, SEURAT-1 Tools & Methods Catalogue ,
BK/TD models for analyzing in vitro impedance data on cytotoxicity, models for analyzing in vitro impedance data on cytotoxicity, pp.96-106, 2015. ,
DOI : 10.1016/j.toxlet.2015.03.011
URL : https://hal.archives-ouvertes.fr/hal-01146616
Incorporating New Technologies Into Toxicity Testing and Risk Assessment: Moving From 21st Century Vision to a Data-Driven Framework, Toxicological Sciences, vol.125, issue.1, pp.4-18, 2013. ,
DOI : 10.1093/toxsci/kfr254
Molecular Modelling Study of the PPAR?? Receptor in Relation to the Mode of Action/Adverse Outcome Pathway Framework for Liver Steatosis, International Journal of Molecular Sciences, vol.40, issue.5, pp.7651-7666, 2014. ,
DOI : 10.1093/nar/gkr777
Quantitative structure-skin permeability relationships, Toxicology, vol.387, pp.27-42, 2017. ,
DOI : 10.1016/j.tox.2017.06.008
Integrating High-Dimensional Transcriptomics and Image Analysis Tools into Early Safety Screening: Proof of Concept for a New Early Drug Development Strategy, Chemical Research in Toxicology, vol.28, issue.10, pp.1914-1925, 2015. ,
DOI : 10.1021/acs.chemrestox.5b00103
Adverse Outcome Pathways and Drug-Induced Liver Injury Testing, Chemical Research in Toxicology, vol.28, issue.7, pp.1391-1397, 2016. ,
DOI : 10.1021/acs.chemrestox.5b00208
In vivo data mining and in silico metabolic profiling to predict diverse hepatotoxic phenotypes: Case study of piperonyl butoxide, Toxicology Letters, vol.238, issue.2, p.173, 2015. ,
DOI : 10.1016/j.toxlet.2015.08.586
SEURAT: Vision, Research Strategy and Execution, Towards the Replacement of In Vivo Repeated Dose Systemic Toxicity, pp.47-57, 2011. ,
Elaborating the SEURAT-1 Research Strategy, Towards the Replacement of In Vivo Repeated Dose Systemic Toxicity, pp.2012-2060 ,
The relevance and potential roles of microphysiological systems in biology and medicine, Experimental Biology and Medicine, vol.33, issue.9, pp.1061-1072, 2014. ,
DOI : 10.1001/jama.2009.1212
Assessing the safety of cosmetic chemicals: Consideration of a flux decision tree to predict dermally delivered systemic dose for comparison with oral TTC (Threshold of Toxicological Concern), Regulatory Toxicology and Pharmacology, vol.76, pp.76-174, 2016. ,
DOI : 10.1016/j.yrtph.2016.01.005
Applicability of the Threshold of Toxicological Concern (TTC) approach to cosmetics ? preliminary analysis ,
Thresholds of Toxicological Concern for cosmetics-related substances: New database, thresholds, and enrichment of chemical space, Food and Chemical Toxicology, vol.109, pp.170-193, 2017. ,
DOI : 10.1016/j.fct.2017.08.043
A biologybased dynamic approach for the modelling of toxicity in cell-based assays. Part I: Fate modelling ,
A biology-based dynamic approach for the reconciliation of acute and chronic toxicity tests: Application to Daphnia magna, Chemosphere, vol.82, issue.11, pp.1547-1555, 2011. ,
DOI : 10.1016/j.chemosphere.2010.11.062
Modeling in vitro cell based assays experiments: cell population dynamics, Models of the Ecological Hierarchy from Molecules to Ecosphere, pp.51-72 ,
Theoretical and mathematical foundation of the virtual cell based assay, Toxicol. In Vitro, 2016. ,
Ab initio chemical safety assessment: A workflow based on exposure considerations and non-animal methods, Computational Toxicology, vol.4, pp.31-44, 2017. ,
DOI : 10.1016/j.comtox.2017.10.001
URL : https://hal.archives-ouvertes.fr/ineris-01863939