Articles

2014

  • Adriaens E, Viegas Barroso JF, Eskes C, Hoffmann S, Mcnamee P, Alepee N, Bessou Touya S, De Smedt A, De Wever B, Pfannenbecker U, Talhardat M, Zuang V (2014). Retrospective analysis of the Draize test for serious eye damage/eye irritation: importance of understanding the in vivo endpoints under UN GHS/EU CLP for the development and evaluation of in vitro test methods. Archives of Toxicology. 88 (3). 701 - 723. Link to article  
  • Bernasconi C, Bessems J, Bois FY, Clewell IH, Coecke S, Collnot EM, Diembeck W, Farcal LR, Geraets L, Gundert-Remy U, Kramer N, Krishnan K, Küsters G, Leite S, Loizou G, Pelkonen O, Schröder K, Testaio E, Wilk-Zasadnae I, Zaldívar-Comenges JM (2014). PBTK modelling platforms and parameter estimation tools to enable animal-free risk assessment: Recommendations from a joint EPAA – EURL ECVAM ADME workshop. Regulatory Toxicology and Pharmacology. 68 (1). 119–139. Link to article

  • Bremer S, Canovas JD, Louisse J, Pistollato F, Zagoura D (2014). Regenerative toxicology: the role of stem cells in the development of chronic toxicities. Expert Opinion on Drug Metabolism & Toxicology. 10 (1), 39-50. Link to article

2013

  • Burton J, Guth K, Landsiedel R, Mehling A, Schuster PX, Teubner W, van Ravenzwaay B, Worth A (2013). Computer models versus reality: how well do in silico models currently predict the sensitization potential of a substance. Regul Toxicol Pharmacol. 67(3),468-85. Link to article

  • Gemen R, Lapenna S, Louro Caldeira S, Maragkoudakis PA, Wollgast J, Worth A,  (2013). Critical Reviews in Food Science and Nutrition. 1-35. Link to article
  • Burello E, Worth A (2013). A rule for designing safer nanomaterials: do not interfere with the cellular redox equilibrium. Nanotoxicology. 1-2. Link to article 
  • Alepee N, Basketter D, Casati S, Crozier J, De Knecht J, Eigler D, Griem P, Hubesh B, Landsiedel R, Louekari K, Manou I, Maxwell G, Mehling A, Netzeva T, Petry T, Rossi L (2013). Skin sensitisation – Moving forward with non-animal testing strategies for regulatory purposes in the EU. Regulatory Toxicology and Pharmacology. 67 (3),  531–535. Link to article

  • Carr G, Corvi R, Downs T, Krul C, Pfuhler S, Reisinger K, Reus A, Zeller A (2013). Comet assay in reconstructed 3D human epidermal skin models – investigation of intra- and inter-laboratory reproducibility with coded chemicals. Mutagenesis. 28 (6), 709-720. Link to article
  • Halder M et al (2013). A European perspective on alternatives to animal testing for environmental hazard identification and risk assessment. Regulatory Toxicology and Pharmacology. 67 (3), 506–530. Link to article 
  • Callegaro G, Corvi R, Stefanini FM, Urani C (2013). Objective scoring of transformed foci in BALB/c 3T3 cell transformation assay by statistical image descriptors. Toxicology in Vitro. 27 (6), 1905–1912.  Link to article
  • Andrew DJ, Bjerke DL, Creton S, Dreher D, Holmes T, Moore N, Prieto Peraita MP, Rowan TG, Seidle T, (2013). Can acute dermal systemic toxicity tests be replaced with oral tests? A comparison of route-specific systemic toxicity and hazard classifications under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS). Regulatory Toxicology and Pharmacology. 66 (1), 30–37. Link to article
  • Worth A, Lapenna S, Serafimova R (2013). QSAR and Metabolic Assessment Tools in the Assessment of Genotoxicity. Title of the monograph: Computational Toxicology Vol II. Methods In Molecular Biology. Link to monograph 
  • Gajewska M, Paini A, Sala Benito J, Worth A, Zaldivar Comenges JM (2013). Human Bioaccumulation Potential simulated in R and implemented in the KNIME Interface. Title of the monograph: Towards the Replacement of in vivo Repeated Dose Systemic Toxicity Testing. Link to monograph
  • Brochot C, Desmots S, Fioravanzo E, Mombelli E, Pavan M, Péry ARR,  Zaldivar JM, Zeman FA (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. Download paper 
  • Bucher J, Diaz Ochoa JG, Mauch K, Niclas J, Péry ARR, Zaldivar Comenges JM (2013) A multi-scale modeling framework for individualized, spatiotemporal prediction of drug effects and toxicological risk. Front. Pharmacol. 3, 204. Link to open-access article     

2012

  • Alepee N, Barroso  JF, Bauer D, Ceridono M,  Corvi R, De Smedt A, Fellows M, Gibbs NK, Heisler E, Jacobs A, Jirova D, Jones D, Kandarova H, Kasper P, Kinyamu Akunda J, Krul C, Learn D, Liebsch M, Lynch A, Muster W, Nakamura K, Nash JF, Pfannenbecker U,Phillips G, Robles C, Rogiers V, Van De Water F, Wandel Liminga U, Vohr HW, Wattrelos O, Woods J, Zuang V, Kreysa J, Wilcox P (2012). The 3T3 neutral red uptake phototoxicity test: Practical experience and implications for phototoxicity testing – The report of an ECVAM–EFPIA workshop. Regulatory Toxicology and Pharmacology. 63 (3) 480–488. Link to article  
  • Gabbert S, Lapenna S, Worth A (2012). Training needs for toxicity testing in the 21st century: a survey-informed analysis. ATLA Alternatives To Laboratory Animals. 40 (6) 313 - 320. Link to abstract
  • Berggren K, Norlen H, Whelan M, Worth A (2012). An investigation into the use of computational and in vitro methods for acute systemic toxicity prediction. JRC Scientific and Technical Research Report. EN EUR 25473 EN. Publications Office of the European Union, Luxembourg. Download report

     

  • Landesmann B, Liska R and Harris GA, Mennecozzi M, Whelan M (2012) Hepatotoxicity Screening Taking a Mode-Of-Action Approach Using HepaRG Cells and HCA. Altex Proceedings, 1/12, Proceedings of WC8 Link to article

  • Bories G, Bouhifd M, Casado J, Coecke S, Norlén H, Parissis N, Rodrigues RM, Whelan MP (2012)  Automation of an in vitro cytotoxicity assay used to estimate starting doses in acute oral systemic toxicity tests Food and Chemical Toxicology 50 (6) 2084–2096 Link to article
  • Cavallo L, Poater A, Poch M, Saliner AG, Sola M, Worth AP (2012) Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine. Current Medicinal Chemistry. 19(30) 5219-5225 Link to article
  •  Lapenna S & Serafimova R, Worth AP,(2012). QSAR and metabolic assessment tools in the assessment of genotoxicity. Methods in molecular Biology. 930, 125 -62. Link to Journal
  • Coecke S, Tonnelier A, & Zaldívar JM (2012). Screening of chemicals for human bioaccumulative potential with a physiologically based toxicokinetic model. Archives of Toxicology 86(3), 393-403. Link to open-access article
  • Cronin M, Enoch S, Fioravanzo E, Fuart-Gatnik M, Pavan M, Worth A, Yang C,(2012). Applicability of the Threshold of Toxicological Concern (TTC) approach to cosmetics - preliminary analysis. JRC COSMOS TTC Report. EUR 25162 EN. Publications Office of the European Union, Luxembourg. Download report

 

2011

  • Asturiol D & Worth A (2011). The Use of Chemical Reactivity Assays in Toxicity Prediction. EUR 24870 EN. Publications Office of the European Union, Luxembourg. Download paper
  • Benigni R, Tcheremenskaia O & Worth A (2011). Computational Characterisation of Chemicals and Datasets in Terms of Organic Functional Groups - a New Toxtree Rulebase. EUR 24871 EN. Publications Office of the European Union, Luxembourg. Download paper
  • Burello E & Worth AP (2011). QSAR modeling of nanomaterials. WIREs Nanomedicine and Nanobiotechnology 3, 298-306.
  • Burello E & Worth AP (2011). A theoretical framework for predicting the oxidative stress potential of oxide nanoparticles. Nanotoxicology 5, 228-235.
  • Burello E & Worth AP (2011). Computational nanotoxicology: Predicting toxicity of nanoparticles. Nature Nanotechnology | News and Views 6, 138–139. Link to Journal
  • Castro Jimenez J, Mariani G, Vives I, Skejo H, Umlauf G, Zaldivar JM, Dueri S, Messiaen G & Laugier T (2011). Atmospheric concentrations, occurrence and deposition of persistent organic pollutants (POPs) in a Mediterranean coastal site (Etang de Thau, France). Environmental Pollution 159, 1948-1956.
  • Daginnus K, Gottardo S, Paya-Perez A, Whitehouse P, Wilkinson H & Zaldivar JM (2011). A Model-Based Prioritisation Exercise for the European Water Framework Directive. International Journal of Environmental Research and Public Health 8, 435-455. Link to open-access article
  • Lapenna S & Worth A (2011). Analysis of the Cramer classification scheme for oral systemic toxicity - implications for its implementation in Toxtree. EUR 24898 EN. Publications Office of the European Union, Luxembourg. Download paper
  • Lo Piparo E, Worth A, Manibusan M, Yang C, Schilter B, Mazzatorta P, Jacobs MN, Steinkellner H & Mohimont L (2011). Use of computational tools in the field of food safety. Regulatory Toxicology and Pharmacology 60, 354-362.  
  • Puzyn T, Mostrag-Szlichtyng A, Gajewicz A, Skrzynski M & Worth AP (2011). Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models. Structural Chemistry 22, 795-804.  Link to open-access article
  • Raevsky O, Grigoriev VY, LiplavskayaEA & Worth AP (2011). Calculations of Acute Intravenous Toxicity in Mice Based on Local Regression Models in Superoverlapping Clusters (LRMSC). Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry 5, 346–356.
  • Raevsky OA, Liplavskaya EA, Yarkova AV, Raevskaya OE & Worth AP (2011). Linear and Nonlinear QSAR Models of Acute Intravenous Toxicity of Organic Chemicals for Mice. Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry 5, 213–225.
  • Tonnelier A, Coecke S & Zaldivar J-M (2011). Screening of chemicals for human bioaccumulative potential with a physiologically based toxicokinetic model. Archives of Toxicology, early version online. DOI 10.1007/s00204-011-0768-0. Link to open-access article
  • Worth A, Lapenna S, Lo Piparo E, Mostrag-Szlichtyng A & Serafimova R (2011). A Framework for assessing in silico Toxicity Predictions: Case Studies with selected Pesticides. EUR 24705 EN. Download paper
  • Worth A, Fuart-Gatnik M, Lapenna S, Lo Piparo E, Mostrag-Szlichtyng A & Serafimova R (2011). The Use of Computational Methods in the Toxicological Assessment of Chemicals in Food: Current Status and Future Prospects. EUR 24748 EN. Download paper
  • Worth A, Fuart-Gatnik M, Lapenna S & Serafimova R (2011). Applicability of QSAR analysis in the evaluation of developmental and neurotoxicity effects for the assessment of the toxicological relevance of metabolites and degradates of pesticide active substances for dietary risk assessment. Report produced for EFSA. Link to report on EFSA website.
  • Zaldivar JM & Baraibar J (2011). A biology-based dynamic approach for the reconciliation of acute and chronic toxicity tests: Application to Daphnia magna. Chemosphere 82, 1547-1555.
  • Zaldivar JM, Marinov D, Dueri S, Castro Jimenez J, Micheletti C & Worth AP (2011). An integrated approach for bioaccumulation assessment in mussels: Towards the development of Environmental Quality Standards for biota. Ecotoxicology and Environmental Safety 74, 244-252.
  • Worth AP & Mostrag-Szlichtyng A (2011). Towards a Common Regulatory Framework for Computational Toxicology: Current Status and Future Perspectives, in New Horizons in Predictive Toxicology: Methods and Applications. AGE Wilson (Ed). The Royal Society of Chemistry, Cambridge, UK, pp 38-69. Link to monograph

 

2010
  • Benigni R, Bossa C & Worth A (2010). Structural analysis and predictive value of the rodent in vivo micronucleus assay results. Mutagenesis 25, 335-341.
  • Daginnus K, Gottardo S, Mostrag-Szlichtyng A, Wilkinson H, Whitehouse P, Paya-Perez A & Zaldivar JM (2010). A modelling approach for the prioritisation of chemicals under the Water Framework Directive. EUR 24292 EN. Download paper
  • Daginnus K (2010). Characterisation of the REACH Pre-Registered Substances List by Chemical Structure and Physicochemical Properties. EUR 24138 EN. Download paper; Download accompanying data file - PRS parent substances.xls (zip file); Download accompanying data file - PRS parent substances chemical characterisation.sdf (zip file); Download accompanying data file - PRS parents EPISUTE.sdf (zip file); Download accompanying data file - PRS processed file.sdf (zip file)
  • Dueri S, Marinov D, Fiandrino A, Tronczynski J & Zaldivar JM (2010). Implementation of a 3D Coupled Hydrodynamic and Contaminant Fate Model for PCDD/Fs in Thau Lagoon (France): The Importance of Atmospheric Sources of Contamination. International Journal of Environmental Research and Public Health 7, 1467-1485. Link to open-access article
  • Fuart-Gatnik M & Worth AP (2010). Review of Software Tools for Toxicity Prediction. EUR 24489 EN. Download paper
  • Jeliazkova N, Jaworska J & Worth AP (2010). Open source tools for read across and category formation, in In Silico Toxicology. Principles and Applications. MTD Cronin & J Madden (Eds). Royal Society of Chemistry, Cambridge, UK, pp 408-445.
  • Lapenna S, Fuart-Gatnik M & Worth A (2010). Review of QSAR Models and Software Tools for predicting Acute and Chronic Systemic Toxicity. EUR 24639 EN. Download paper
  • Lessigiariska I, Worth AP & Cronin MTD (2010). Structure-Activity Relationships for Pharmacotoxicological Endpoints. Lambert Academic Publishing, Saarbrucken, Germany. 232 pp. Link to publisher
  • Lo Piparo E & Worth A (2010). Review of QSAR Models and Software Tools for predicting Developmental and Reproductive Toxicity. EUR 24522 EN. Download paper
  • Mostrag-Szlichtyng A & Worth AP (2010). In silico modelling of microbial and human metabolism: a case study with the fungicide carbendazim. EUR 24523 EN. Download paper
  • Mostrag-Szlichtyng A & Worth A (2010). Review of QSAR Models and Software Tools for predicting Biokinetic Properties. EUR 24377 EN. Download paper
  • Mostrag-Szlichtyng A, Zaldivar JM & Worth AP (2010). Computational Toxicology at the European Commission`s Joint Research Centre. Expert Opinion On Drug Metabolism and Toxicology 6, 785-792.
  • Novellino A & Zaldivar JM (2010). Recurrence Quantification Analysis of Spontaneous Electrophysiological Activity during Development: Characterization of In Vitro Neuronal Networks Cultured on Multi Electrode Array Chips. Advances in Artificial Intelligence Article ID 209254, 10 pp. Link to open-access article
  • Raevsky OA, Grigor'ev VJ, Modina EA & Worth AP (2010). Prediction of acute toxicity to mice by the Arithmetic Mean Toxicity (AMT) modelling approach. SAR and QSAR in Environmental Research 21, 265-275.
  • Serafimova R, Fuart Gatnik M & Worth A (2010). Review of QSAR Models and Software Tools for Predicting Genotoxicity and Carcinogenicity. EUR 24427 EN. Download paper
  • Worth AP (2010). The role of QSAR methodology in the regulatory assessment of chemicals, Chapter 13 in Recent Advances in QSAR Studies: Methods and Applications. T Puzyn, J Leszczynski & MTD Cronin (Eds). Springer, Heidelberg, Germany, pp. 367-382. Link to publisher
  • Worth AP, Fuart-Gatnik M, Lapenna S, Lo Piparo E, Mostrag-Szlichtyng A & Serafimova R (2010). Applicability of QSAR analysis to the evaluation of the toxicological relevance of metabolites and degradates of pesticide active substances for dietary risk assessment. Final report of a project carried out by the JRC for the European Food Safety Authority (EFSA). Link to EFSA website
  • Worth A, Lapenna S, Lo Piparo E, Mostrag-Szlichtyng A & Serafimova R (2010). The Applicability of Software Tools for Genotoxicity and Carcinogenicity Prediction: Case Studies relevant to the Assessment of Pesticides. EUR 24640 EN. Download paper
  • Zaldivar Comenges JM (2010). Analysis of Toxicity Effects from Molecular to Population Level: Circadian Oscillator Case Study. The Open Toxicology Journal 4, 1-12. Link to open-access journal
  • Zaldivar JM, Mennecozzi M, Rodrigues R & Bouhifd M (2010). A biology-based dynamic approach for the modelling of toxicity in cell-based assays. Part I: Fate modelling. EUR 24374 EN. Download paper
  • Zaldivar JM & Strozzi F (2010). Analysis and simulation of metabolic networks: Application to HEPG2. EUR 24553 EN. Download paper

 

2009
  • Bacelar FS, Dueri S, Hernandez-Garcia E & Zaldivar Comenges JM (2009). Joint effects of nutrients and contaminants on the dynamics of a food chain in marine ecosystems Mathematical Biosciences 218, 24-32.
  • Benigni R, Worth A, Netzeva T, Jeliazkova N, Bossa C, Gruska A & Franke R (2009). Structural motifs modulating the carcinogenic risk of aromatic amines. Environmental and Molecular Mutagenesis 50, 152-161.
  • Benigni R, Bossa C, Tcheremenskaia O & Worth A (2009). Development of structural alerts for the in vivo micronucleus assay in rodents. EUR 23844 EN. Download paper
  • Dueri S, Dahllof I, Hjorth M, Marinov D & Zaldivar Comenges JM (2009). Modeling the combined effect of nutrients and pyrene on the plankton population: Validation using mesocosm experiment data and scenario analysis. Ecological Modelling 220, 2060-2067.
  • Dueri S, Castro Jimenez J & Zaldivar Comenges JM (2009). Modelling the influence of thermal stratification and complete mixing on the distribution and fluxes of polychlorinated biphenyls in the water column of Ispra Bay (Lake Maggiore). Chemosphere 75, 1266-1272.
  • Gallegos Saliner A, Burello E & Worth A (2009). Review of computational approaches for predicting the physicochemical and biological properties of nanoparticles. EUR 23974 EN. Download paper
  • Gross MY, Daginnus K, Deviller G, de Wolf W, Dungey S, Galli C, Gourmelon A, Jacobs M, Matthiessen P, Micheletti C, Nestmann E, Pavan M, Paya-Perez A, Ratte H-T, Safford B, Sokull-Kluttgen B, Stock F, Stolzenberg HC, Wheeler JR, Willuhn M, Worth AP, Zaldivar Comenges JM & Crane M (2009). Thresholds of Toxicological Concern for Endocrine Active Substances in the Aquatic Environment. Integrated Environmental Assessment & Management 6, 2-11.
  • Kinsner-Ovaskainen A, Akkan Z, Casati S, Coecke S, Corvi R, Dal Negro G, De Bruijn J, De Silva O, Gribaldo L, Griesinger C, Jaworska J, Kreysa J, Maxwell G, McNamee P, Price A, Prieto P, Schubert R, Tosti L, Worth A & Zuang V (2009). Overcoming barriers to validation of non-animal partial replacement methods/Integrated Testing Strategies: the report of an EPAA-ECVAM workshop. ATLA 37, 437-444. Download paper
  • Marinov D, Dueri S, Puillat I, Carafa R, Jurado E, Berrojalbiz N, Dachs J & Zaldivar Comenges JM (2009). Integrated modelling of Polycyclic Aromatic Hydrocarbons in the marine environment: Coupling of hydrodynamic, fate and transport, bioaccumulation and planktonic food-web models. Marine Pollution Bulletin 58, 1554�1561.
  • Pavan M & Todeschini R (2009). Multi-criteria Decision Making methods, in Comprehensive Chemometrics. Vol 1. S Brown, B Walczak & R Tauler (Eds). Elsevier, Amsterdam. pp. 591-629.
  • Poater A, Gallegos Saliner A, Carbo-Dorca R, Poater J, Sola` M, Cavallo L & Worth AP (2009). Modeling the structure-property relationships of nanoneedles: a journey toward nanomedicine. Journal of Computational Chemistry 30, 275-284.
  • Poater A, Gallegos Saliner A, Sola` M, Cavallo L & Worth AP (2009). Computational methods to predict the reactivity of nanoparticles through structure�property relationships. Expert Opinion on Drug Delivery 7, 1-11.
  • Tsakovska I & Worth A (2009). The Use of Computational Methods for the Assessment of Chemicals in REACH. Bioautomation 13, 151-162. Link to paper
  • Zaldivar JM (2009). Analysis of toxicity effects from molecular to population level: circadian oscillator case study. EUR 23772 EN. Download paper
  • Zaldivar JM & Baraibar J (2009). A biology-based dynamic approach for the reconciliation of acute and chronic toxicity tests: Application to Daphnia magna. EUR 24109 EN. Download paper
  • Zaldivar Comenges JM, Bacelar FS, Dueri S, Marinov D, Viaroli P & Hernandez-Garcia E (2009). Modeling approach to regime shifts of primary production in shallow coastal ecosystems Ecological Modelling 220, 3100-3110.

 

2008
  • Alenius H, Roberts DW, Tokura Y, Lauerma A, Patlewicz G & Roberts MS (2008). Skin, Drug and Chemical Reactions. Drug Discovery Today: Disease Mechanisms 5, 211-220.
  • Benigni R, Bossa C, Jeliazkova N, Netzeva T & Worth A (2008). The Benigni / Bossa rulebase for mutagenicity and carcinogenicity - a module of Toxtree. EUR 23241 EN. Download paper
  • Crane M, Watts C, Daginnus K & Worth A (2008). Possible Application of Non-Testing Methods in Setting Environmental Quality Standards (EQS). EUR 23758 EN. Download paper
  • Dueri S, Castro Jimenez J & Zaldivar Comenges JM (2008). On the use of the partitioning approach to derive Environmental Quality Standards (EQS) for persistent organic pollutants (POPs) in sediments: A review of existing data. Science of the Total Environment 403, 23-33.
  • Carafa R, Marinov D, Dueri S, Wollgast J, Giordani G, Viaroli P & Zaldivar Comenges JM (2008). A bioaccumulation model for herbicides in Ulva rigida and Tapes philippinarum in Sacca di Goro lagoon (Northern Adriatic) Chemosphere 74, 1044-1052.
  • Castro Jimenez J, Dueri S, Eisenreich SJ, Mariani G, Skejo H, Umlaug G & Zaldivar Comenges JM (2008). Polychorinated biphenyls (PCBs) in the atmopshere of sub-alpine northern Italy. Environmental Pollution 157, 1024-1032.
  • Gallegos Saliner A, Poater A, Jeliazkova N, Patlewicz G & Worth AP (2008). Toxmatch - A Chemical Classification and Activity Prediction Tool based on Similarity Measures. Regulatory Toxicology and Pharmacology 52, 77-84.
  • Gallegos Saliner A, Poater A & Worth AP (2008). Toward in silico approaches for investigating the activity of nanoparticles in therapeutic development. IDrugs 11, 728-732.
  • Hoffmann S, Gallegos Saliner A, Patlewicz G, Eskes C, Zuang V & Worth AP (2008). A feasibility study developing an integrated testing strategy assessing skin irritation potential of chemicals. Toxicology Letters 180, 9-20.
  • Patlewicz G & Worth A (2008). Review of Data Sources, QSARs and Integrated Testing Strategies for Skin Sensitisation. EUR 23225 EN. Download paper
  • Patlewicz G, Jeliazkova N, Safford RJ, Worth AP & Aleksiev B (2008). An evaluation of the implementation of the Cramer classification scheme in the Toxtree software. SAR and QSAR in Environmental Research 19, 495-524.
  • Patlewicz G, Jeliazkova N, Gallegos Saliner A & Worth AP (2008). Toxmatch � A new software tool to aid in the development and evaluation of chemically similar groups. SAR and QSAR in Environmental Research 19, 397-412.
  • Patlewicz G, Roberts DW & Uriarte E (2008). A comparison of reactivity schemes for the prediction of skin sensitization potential. Chemical Research in Toxicology 21, 521�541.
  • Pavan M & Todeschini R (2008). Total Order Ranking Methods, in Scientific Data Ranking Methods: Theory and Applications. 1st Edition. M Pavan & R Todeschini (Eds). Elsevier, Oxford, UK, pp. 51-72.
  • Pavan M & Todeschini R, Eds (2008). Scientific Data Ranking Methods: Theory and Applications. Data Handling in Science and Technology Vol. 27. 1st Edition. Elsevier, Oxford, UK, 213 pp.
  • Pavan M & Worth A (2008). Publicly-accessible QSAR software tools developed by the Joint Research Centre. SAR and QSAR in Environmental Research 19, 785-799.
  • Pavan M & Worth A (2008). A set of case studies to illustrate the applicability of DART (Decision Analysis by Ranking Techniques) in the ranking of chemicals. EUR 23481 EN. Download paper
  • Roberts DW, Aptula AO, Patlewicz G & Pease C (2008). Chemical reactivity indices and mechanism-based read-across for non-animal based assessment of skin sensitisation potential. Journal of Applied Toxicology 28, 443-454.
  • Ryan CA, Chaney JG, Kern PS, Patlewicz GY, Basketter DA, Betts CJ, Dearman RJ, Kimber I & Gerberick GF (2008). The reduced local lymph node assay: the impact of group size. Journal of Applied Toxicology 28, 518-523.
  • Spycher S, Smejtek P, Netzeva TI & Escher BI (2008). Towards a class independent QSAR model for uncouplers of oxidative phosphorylation. Chemical Research in Toxicology 21, 911-927.
  • Spycher S, Netzeva TI, Worth AP & Escher BI (2008). Mode of action-based classification and prediction of activity of uncouplers for the screening of chemical inventories. SAR and QSAR in Environmental Research 19, 433-463.
  • Strozzi F, Gutierrez E, Noe C, Rossi T, Serati M & Zaldivar Comenges JM (2008). Measuring volatility in the Nordic spot electricity market using Recurrence Quantification Analysis. European Physical Journal Special Topics 164, 105�115.
  • Zaldivar JM, Cardoso AC, Viaroli P, Newton A, de Wit R, Ibanez C, Reizopoulou S, Somma F, Razinkovas A, Basset A, Holmer M & Murray N (2008). Eutrophication in transitional waters: an overview. Transitional Waters Monographs, 1, 1�78. Download paper
  • Zaldivar JM (2008). A general bioaccumulation DEB model for mussels. EUR 23626 EN. Download paper

 

Special issue of QSAR & Combinatorial Science - Volume 27, Issue 1, January 2008

  • Bassan A & Worth AP (2008). The Integrated Use of Models for the Properties and Effects of Chemicals by means of a Structured Workflow. QSAR & Combinatorial Science 27, 6-20.
  • Cronin MTD & Worth AP (2008). (Q)SARs for Predicting Effects Relating to Reproductive Toxicity. QSAR & Combinatorial Science 27, 91-100.
  • Gallegos Saliner A, Patlewicz G & Worth AP (2008). A Review of (Q)SAR Models for Skin and Eye Irritation and Corrosion. QSAR & Combinatorial Science 27, 49-59.
  • Netzeva TI, Pavan M & Worth AP (2008). Review of (Quantitative) Structure-Activity Relationships for Acute Aquatic Toxicity. QSAR & Combinatorial Science 27, 77-90.
  • Patlewicz G, Aptula AO, Roberts DW & Uriarte E (2008). A Minireview of Available Skin Sensitization (Q)SARs/Expert Systems. QSAR & Combinatorial Science 27, 60-76.
  • Pavan M, Netzeva TI & Worth AP (2008). Review of Literature-Based Quantitative Structure-Activity Relationship Models for Bioconcentration. QSAR & Combinatorial Science 27, 21-31.
  • Pavan M & Worth AP (2008). Review of Estimation Models for Biodegradation. QSAR & Combinatorial Science 27, 32-40.
  • Tsakovska I, Lessigiarska I, Netzeva T & Worth AP (2008). A Mini Review of Mammalian Toxicity (Q)SAR Models. QSAR & Combinatorial Science 27, 41-48. Abstracts - link to journal

 

2007
  • Basketter D, Pease C, Kasting G, Kimber I, Casati S, Cronin M, Diembeck W, Gerberick F, Hadgraft J, Hartung T, Marty JP, Nikolaidis E, Patlewicz G, Roberts D, Roggen E, Rovida C & van de Sandt J (2007). Skin sensitisation and epidermal disposition: the relevance of epidermal disposition for sensitisation hazard identification and risk assessment. The report and recommendations of ECVAM workshop 59. ATLA 35, 137�154.
  • Benigni R, Bossa C, Netzeva TI, Rodomonte A & Tsakovska I (2007). Mechanistic QSAR of Aromatic Amines: New Models for Discriminating Between Homocyclic Mutagens and Nonmutagens, and Validation of Models for Carcinogens. Environmental and Molecular Mutagenesis 48, 754-771.
  • Benigni R, Bossa C, Netzeva T & Worth A (2007). Collection and Evaluation of (Q)SAR Models for Mutagenicity and Carcinogenicity. EUR 22623 EN. Download paper
  • Benigni R, Netzeva TI, Benfenati E, Bossa C, Franke R, Helma C, Hulzebos E, Marchant C, Richard A, Woo Y-T & Yang C (2007). The Expanding role of Predictive Toxicology: an Update on the (Q)SAR Models for Mutagens and Carcinogens. Journal of Environmental Science and Health Part C 25, 53-97.
  • Dearden J & Worth A (2007). In Silico Prediction of Physicochemical Properties. EUR 23051 EN. Download paper
  • Eskes C, Cole T, Hoffmann S, Worth A, Cockshott A, Gerner I & Zuang V (2007). The ECVAM International Validation Study on In Vitro Tests for Acute Skin Irritation: Selection of Test Chemicals. ATLA 35, 603�619.
  • Ferro N, Bultinck P, Gallegos A, Jacobsen H-J, Carbó-Dorca R & Reinard T (2007). Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences. Phytochemistry 68, 237-250.
  • Gallegos Saliner A, Tsakovska I, Pavan M, Patlewicz G & Worth AP (2007). Evaluation of SARs for the prediction of skin irritation/corrosion potential. Structural inclusion rules in the BfR decision support system. SAR and QSAR in Environmental Research 18, 331-342.
  • Gallegos Saliner A & Worth AP (2007). Development and Beta Testing of the Toxmatch Similarity Tool. EUR 22854 EN. Download paper
  • Gallegos Saliner A & Worth AP (2007). Testing Strategies for the Prediction of Skin and Eye Irritation and Corrosion for Regulatory Purposes. EUR 22881 EN. Download paper
  • Kahn I, Maran U, Benfenati E, Netzeva TI, Schultz TW & Cronin MTD (2007). Comparative Quantitative Structure-Activity-Activity Relationships for Toxicity to Tetrahymena pyriformis and Pimephales promelas. Alternatives to Laboratory Animals 35, 15-24.
  • Netzeva T & Worth AP (2007). Classification of Phthalates according to their (Q)SAR Predicted Acute Toxicity to Fish: A Case Study. EUR 22623 EN. Download paper
  • Netzeva T, Pavan M & Worth AP (2007). Review of Data Sources, QSARs and Integrated Testing Strategies for Aquatic Toxicity. EUR 22943 EN. Download paper
  • Patlewicz G, Aptula AO, Uriarte E, Roberts DW, Kern PS, Gerberick GF, Kimber I, Dearman RJ, Ryan CA & Basketter DA (2007). An evaluation of selected global (Q)SARs/expert systems for the prediction of skin sensitisation potential. SAR and QSAR in Environmental Research 18, 515-541.
  • Patlewicz G, Dimitrov SD, Low LK, Kern PS, Dimitrova GD, Comber MI, Aptula AO, Phillips RD, Niemela J, Madsen C, Wedebye EB, Roberts DW, Bailey PT & Mekenyan OG (2007). TIMES-SS - A promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity. Regulatory Toxicology and Pharmacology 48, 225-239.
  • Patlewicz G, Gallegos Saliner A, Pavan M, Worth A, Benigni R, Aptula A, Bassan A, Bossa C, Falk-Filipsson A, Gillet V, Jeliazkova N, McDougal A, Mestres J, Munro I, Netzeva T, Safford B, Simon-Hettich B, Tsakovska I, Wallén M & Yang C (2007). Chemical Similarity and Threshold of Toxicological Concern (TTC) Approaches. Report of an ECB Workshop held in Ispra, November 2005. EUR 22657 EN. Download paper; Download paper (zip file)
  • Roberts DW, Aptula AO, Cronin MT, Hulzebos E & Patlewicz G (2007). Global (Q)SARs for Skin Sensitisation: Assessment Against OECD Principles. SAR and QSAR in Environmental Research 18, 343-365.
  • Roberts DW, Aptula AO & Patlewicz G (2007). Electrophilic Chemistry Related to Skin Sensitization. Reaction Mechanistic Applicability Domain Classification for a Published Data Set of 106 Chemicals Tested in the Mouse Local Lymph Node Assay. Chemical Research in Toxicology 20, 44-60.
  • Roberts DW, Patlewicz G, Kern PS, Gerberick F, Kimber I, Dearman RJ, Ryan CA, Basketter DA & Aptula AO.(2007). Mechanistic applicability domain classification of a local lymph node assay dataset for skin sensitization. Chemical Research in Toxicology 20, 1019-1030.
  • Roberts DW, Patlewicz G, Dimitrov SD, Low LK, Aptula AO, Kern PS, Dimitrova GD, Comber MI, Phillips RD, Niemel� J, Madsen C, Wedebye EB, Bailey PT & Mekenyan OG (2007). TIMES-SS - a mechanistic evaluation of an external validation study using reaction chemistry principles. Chemical Research in Toxicology 20, 1321-1330.
  • Schultz TW, Hewitt M, Netzeva TI & Cronin MTD (2007). Assessing Applicability Domains of Toxicological QSARs: Definition, Confidence in Predicted Values, and the Role of Mechanisms of Action. QSAR & Combinatorial Science 26, 238-254.
  • Spielmann H, Hoffmann S,Liebsch M, Botham P, Fentem JH, Eskes C, Roguet R, Cotovio J, Cole T, Worth A, Heylings J, Jones P, Robles C, Kand�rov� H, Gamer A, Remmele M, Curren R, Raabe H,Cockshott A, Gerner I & Zuang V (2007).The ECVAM International Validation Study on In Vitro Tests for Acute Skin Irritation: Report on the Validity of the EPISKIN and EpiDerm Assays and on the Skin Integrity Function Test. ATLA 35, 559�601.
  • Todeschini R, Ballabio D, Consonni V, Mauri A & Pavan M (2007). CAIMAN (Classification And Influence Matrix Analysis): a new approach to the classification based on leverage-scaled functions. Chemometrics and Intelligent Laboratory System 87, 3-17.
  • Tsakovska I, Gallegos A, Netzeva T, Pavan M & Worth AP (2007). Evaluation of SARs for the prediction of eye irritation/corrosion potential – structural inclusion rules in the BfR decision support system. SAR and QSAR in Environmental Research 18, 221-235.
  • van Leeuwen CJ, Patlewicz GY & Worth AP (2007). Intelligent Testing Strategies, in Risk Assessment of Chemicals. An Introduction. 2nd Edition. CJ van Leeuwen & TG Vermeire (Eds). Springer, Heidelberg, Germany, pp. 467-509.
  • Worth AP, Bassan A, de Bruijn J, Gallegos Saliner A, Netzeva T, Patlewicz G, Pavan M, Tsakovska I & Eisenreich S (2007). The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods. SAR and QSAR in Environmental Research 18, 111-125.
  • Worth AP, Netzeva TI & Patlewicz GY (2007). Predicting Toxicological and Ecotoxicological Endpoints, in Risk Assessment of Chemicals. An Introduction. 2nd Edition. CJ van Leeuwen & TG Vermeire (Eds). Springer, Heidelberg, Germany, pp. 427-465.
  • Worth A, Bassan A, Fabjan E, Gallegos Saliner A, Netzeva T, Patlewicz G, Pavan M & Tsakovska I (2007). The Use of Computational Methods in the Grouping and Assessment of Chemicals - Preliminary Investigations. EUR 22941 EN. Download paper
  • Worth AP & Patlewicz G, Eds (2007). A Compendium of Case Studies that helped to shape the REACH Guidance on Chemical Categories and Read Across. EUR 22481 EN. Download paper

 

2006
  • Aptula AO, Patlewicz G, Roberts DW & Schultz TW (2006). Non-enzymatic glutathione reactivity and in vitro toxicity: A non-animal approach to skin sensitization. Toxicology In Vitro 20, 239-47.
  • Bassan A, Borowski T, Lundberg M & Siegbahn PEM (2006). Theoretical Modeling of Redox Processes in Enzymes and Biomimetic Systems. In Concepts and Model Systems in Bioinorganic Chemistry (eds. H-B. Kraatz & N. Metzler-Nolte). Wiley-VCH, Weinheim, ISBN: 3-527-31305-2.
  • Bassan A, Blomberg MRA, Borowski T & Siegbahn PEM (2006). Theoretical studies of enzyme mechanisms involving high-valent iron intermediates. Journal of Inorganic Biochemistry 100, 727-743.
  • Bassan A, Borowski T, Schofield & Siegbahn PEM (2006). Ethylene Biosynthesis by 1-Aminocyclopropane-1-Carboxylic Acid Oxidase: A DFT Study. Chemistry - A European Journal 12, 8835-8846.
  • Borowski T, Bassan A & Siegbahn PEM (2006). DFT study of the uncatalyzed dioxygenation of acireductone. Journal of Molecular Structure (THEOCHEM) 772, 89-92.
  • Bultinck P. Ponec R., Gallegos A, Fias S, Van Damme S & Carbó-Dorca R (2006). Generalized Polansky Index as a new means for the Quantitative Characterization of Aromaticity in Polycyclic Aromatic Hydrocarbons. (Eng) Croatica Chemica Acta, 79, 363-371.
  • Coecke S, Ahr H., Blaauboer BJ, Bremer B, Casati S, Castell J, Combes R, Corvi R, Crespi CL, Cunningham ML, Elaut G., Eletti B, Freidig A, Gennari A, Ghersi-Egea JF, Guillouzo A, Hartung T, Hoet P, Ingelman-Sundberg M, Munn S, Janssens W, Ladstetter B, Leahy D, Long A, Meneguz A, Monshouwer M, Morath S, Nagelkerke F, Pelkonen O, Ponti J, Prieto P, Richert L, Sabbioni E, Schaack B, Steiling W, Testai E, Vericat J-A & Worth A (2006). Metabolism: A Bottleneck in In Vitro Toxicological Test Development. The Report and Recommendations of ECVAM Workshop 54. ATLA 34, 1-36.
  • Ferro N, Gallegos A, Bultinck P, Jacobsen H-J, Carbó-Dorca R & Reinard T (2006). Coulomb and overlap self-similarities: a comparative selectivity analysis of structure-function relationships for auxin-like molecules. Journal of Chemical Information and Modeling 46, 1751-1762.
  • Gallegos Saliner A (2006). Mini-review on chemical similarity and prediction of toxicity. Current Computer-Aided Drug Design 2, 105-122.
  • Gallegos Saliner A, Netzeva TI & Worth AP (2006). Prediction of Estrogenicity: Validation of a Classification Model. SAR and QSAR in Environmental Research 17, 195-223.
  • Gallegos Saliner A, Patlewicz G & Worth AP (2006). Review of Literature-Based Models for Skin and Eye Irritation and Corrosion. EUR 22320 EN. Download paper
  • Kimber I, Dearman R, Betts C, Gerberick F, Ryan C, Kern P, Patlewicz G & Basketter DA (2006). The Local Lymph Node Assay and Skin Sensitisation: A Cut-Down Screen to Reduce Animal Requirements? Contact Dermatitis 54, 181-185.
  • Langton K, Patlewicz GY, Long A, Marchant CA & Basketter DA (2006). Structure-activity relationships for skin sensitization: recent improvements to Derek for Windows. Contact Dermatitis 55, 342-347.
  • Lessigiarska IV, Worth AP, Netzeva TI, Dearden JC & Cronin MTD (2006). Quantitative structure-activity-activity and quantitative structure-activity investigations of human and rodent toxicity. Chemosphere 65, 1878-1887.
  • Netzeva TI, Gallegos Saliner A & Worth AP (2006). Comparison of the Applicability Domain of a QSAR for Estrogenicity with a Large Chemical Inventory. Environmental Toxicology & Chemistry 25, 1223-1230.
  • Nyberg M, Föhlisch A, Triguero L, Bassan A, Nilsson A & Pettersson LGM (2006). Bonding in metal-carbonyls: A comparison with experiment and calculations on adsorbed CO. Journal of Molecular Structure (THEOCHEM) 762, 123-132.
  • Patlewicz G (2006) Computational methods to predict drug safety. Current Computer-Aided Drug Design 2,151-168.
  • Pavan M, Netzeva TI & Worth AP (2006). Validation of a QSAR Model for Acute Toxicity. SAR and QSAR in Environmental Research 17, 147-171.
  • Pavan M, Todeschini R & Orlandi M (2006). Data mining by total ranking methods: a case study on optimisation of the "pulp and bleaching" process in the paper industry. Annali di Chimica 96, 13-27.
  • Pavan M, Worth AP & Netzeva TI (2006). Review of QSAR Models for Bioconcentration. EUR 22327 EN. Download paper
  • Pavan M & Worth AP (2006). Review of QSAR Models for Ready Biodegradation. EUR 22355 EN. Download paper
  • Pavan M, Consonni V, Gramatica P & Todeschini R (2006). New QSAR Modelling Approach Based on Ranking Models by Genetic Algorithms - Variable Subset Selection (GA-VSS) in "Partial Order in Chemistry and Environmental Sciences" (R. Brüggemann and L. Carlsen Ed.), Chapter 3, p.185-224 - Springer-Verlag, 2006.
  • Pinto-Bazurco M, Tsakovska I & Pajeva I (2006). QSAR and 3D QSAR of inhibitors of the epidermal growth factor receptor. International Journal of Quantum Chemistry 106, 1432-1444.
  • Roberts DW, Aptula AO & Patlewicz G (2006). Mechanistic Applicability Domains for Non-Animal Based Prediction of Toxicological Endpoints. QSAR Analysis of the Schiff Base Applicability Domain for Skin Sensitization. Chemical Research in Toxicology 19, 1228-1233.
  • Tsakovska I, Lessigiarska I, Netzeva T & Worth AP (2006). Review of (Q)SARs for mammalian toxicity. EUR 22846 EN. Download paper
  • Tsakovska I & Pajeva I (2006). Phenothiazines and structurally related compounds as modulators of cancer multidrug resistance. Current Drug Targets 7, 1123-1134.
  • Tsakovska I, Lessigiarska I, Netzeva T, Pajeva I & Worth A (2006). Review of quantitative structure-activity relationships for acute mammalian toxicity. Bioautomation 5, 90-105
  • Vracko M, Bandelj V, Barbieri P, Benfenati E, Chaudhry Q, Cronin M, Devillers J, Gallegos A, Gini G, Gramatica P, Helma C, Mazzatorta P, Neagu D, Netzeva T, Pavan M, Patlewicz G, Randic M, Tsakovska I & Worth A (2006). Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: a case study. SAR and QSAR in Environmental Research 17, 265-284.

 

2005
  • Aptula AO, Patlewicz G & Roberts DW (2005). Skin Sensitization: Reaction Mechanistic Applicability Domains for Structure-Activity Relationships. Chemical Research in Toxicology 18, 1420-1426.
  • Bassan A, Zou W, Reyes E, Himo F & Cordova A. (2005). The Origin of Stereoselectivity in Primary Amino Acid Catalyzed Intermolecular Aldol Reactions. Angewandte Chemie International Edition 43, 7028-7032.
  • Bassan A, Blomberg MRA, Siegbahn PEM. & Que L Jr (2005). Two Faces of a Biomimetic Non-Heme HO-FeV=O Oxidant: Olefin Epoxidation versus cis-Dihydroxylation. Angewandte Chemie International Edition 44, 2939-2941.
  • Basketter D, Casati S, Gerberick GF, Greim P, Philips B & Worth A (2005). Skin sensitisation. ATLA 33, Suppl 1, 83-103.
  • Borowski T, Bassan A, Richards NGJ, & PEM Siegbahn (2005). Catalytic Reaction Mechanism of Oxalate Oxidase (Germin). A Hybrid DFT study. J. Chem. Theory Comput. 1, 686-693.
  • Lessigiarska I, Nankov A, Bocheva A, Pajeva I & Bijev A (2005). 3D-QSAR and preliminary evaluation of anti-inflammatory activity of series of N-pyrrolylcarboxylic acids. Farmaco 60, 209-218.
  • Coecke S, Balls M, Bowe G, Davis J, Gstraunthaler G, Hartung T, Hay R, Merten OW, Price A, Schechtman L, Stacey G, Stokes W & Patlewicz G (2005). Second ECVAM Task Force on Good Cell Culture Practice. Guidance on good cell culture practice. a report of the second ECVAM task force on good cell culture practice. ATLA 33, 261-87.
  • Dimitrov S, Dimitrova G, Pavlov T, Dimitrova N, Patlewicz G, Niemela J & Mekenyan O (2005). A stepwise approach for defining the applicability domain of SAR and QSAR models. Journal of Chemical Information and Modeling 45, 839-49.
  • Dimitrov SD, Low LK, Patlewicz GY, Kern PS, Dimitrova GD, Comber MHI, Phillips RD, Niemela J, Bailey PT & Mekenyan OG (2005). Skin sensitization: modelling based on skin metabolism simulation and formation of protein conjugates. International Journal of Toxicology 24, 189-204.
  • Eskes C, Bessou S, Bruner L, Curren R, Harbell J, Jones P, Kreiling R, Liebsch M, McNamee P, Pape W, Prinsen MK, Seidle T, Vanparys P, Worth A & Zuang V (2005). Eye irritation. ATLA 33, Suppl 1, 47-81.
  • Gallegos A, Carbó–Dorca R, Lodier F, Cancès E, Savin A (2005) Maximal Probability Domains in Linear Molecules. Journal of Computational Chemistry 26, 455-460.
  • Gallegos A & Gironés X (2005). Topological Quantum Similarity Indices Based on Fitted Densities: Theoretical Background and QSPR Application. Journal of Chemical Information and Modelling 45, 321-326.
  • Gallegos Saliner A & Girones X (2005). Topological quantum similarity measures: applications in QSAR. Journal of Molecular Structure (THEOCHEM) 727, 97-106.
  • Gallegos A, Patlewicz G & Worth AP (2005). A Similarity Based Approach for Chemical Category Classification. EUR 21867 EN. Download paper
  • Gerberick GF, Ryan CA, Kern PS, Schlatter H, Dearman RJ, Kimber I, Patlewicz G & Basketter DA (2005). Compilation of historical local lymph node data for the evaluation of skin sensitization alternatives. Dermatitis 16, 157-202.
  • Lessigiarska I, Worth AP & Netzeva TI (2005). Comparative Review of QSARs for Acute Toxicity. EUR 21559 EN. Download paper
  • Lessigiarska I, Pajeva I, Cronin MT & Worth AP (2005). 3D QSAR investigation of the blood-brain barrier penetration of chemical compounds. SAR and QSAR in Environmental Research 16, 79-91.
  • Netzeva TI, Worth AP Aldenberg T, Benigni R, Cronin MTD, Gramatica P, Jaworska JS, Kahn S, Klopman G, Marchant CA, Myatt G, Nikolova-Jeliazkova N, Patlewicz GY, Perkins R, Roberts DW, Schultz TW, Stanton DT, van de Sandt JJM, Tong W, Veith G & Yang C (2005). Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure-Activity Relationships. The Report and Recommendations of ECVAM Workshop 52. ATLA 33 155-173. Download paper
  • Netzeva TI, Aptula AO, Benfenati E, Cronin MT, Gini G, Lessigiarska I, Maran U, Vracko M & Schuurmann G (2005). Description of the electronic structure of organic chemicals using semiempirical and ab initio methods for development of toxicological QSARs. Journal of Chemical Information and Modeling 45, 106-114.
  • Netzeva TI & Schultz TW (2005) QSARs for the Aquatic Toxicity of Aromatic Aldehydes from Tetrahymena Data. Chemosphere 61, 1632-1643.
  • Pavan M, Worth AP & Netzeva TI (2005). Preliminary analysis of an aquatic toxicity dataset and assessment of QSAR models for narcosis. JRC Report EUR 21749 EN. Ispra, Italy: European Commission, Joint Research Centre. Download paper
  • Pavan M, Worth AP & Netzeva TI (2005). Comparative assessment of QSAR models for aquatic toxicity. EUR 21750 EN. Download paper
  • Ponec R, Bultinck P, Gallegos Saliner A (2005). Multicenter Bond Indices as a new means for the Quantitative Characterization of Homoaromaticity. Journal of Physical Chemistry A 109, 6606-6609.
  • Schultz TW, Netzeva TI, Roberts DW & Cronin MTD (2005). Structure-Toxicity Relationships for the Effects to Tetrahymena pyriformis of Aliphatic, alpha,beta-Carbonyl-Containing, Unsaturated Chemicals. Chemical Research in Toxicology 18, 330-341.
  • Tsakovska I, Netzeva T & Worth AP (2005). Evaluation of (Q)SARs for the Prediction of Eye Irritation/Corrosion Potential -Physicochemical Exclusion Rules. EUR 21897 EN. Download paper
  • Worth AP, Bassan A, Gallegos A, Netzeva TI, Patlewicz G, Pavan M, Tsakovska I & Vracko M (2005). The Characterisation of (Quantitative) Structure-Activity Relationships: Preliminary Guidance. EUR 21866 EN. Download paper

 

2004
  • Gennari A, van den Berghe C, Casati S, Castell J, Clemedson C, Coecke S, Colombo A, Curren R, Dal Negro G, Goldberg A, Gosmore C, Hartung T, Langezaal I, Lessigiarska I, Maas W, Mangelsdorf I, Parchment R, Prieto P, Sintes JR, Ryan M, Schmuck G, Stitzel K, Stokes W, Vericat JA & Gribaldo L (2004). Strategies to replace in vivo acute systemic toxicity testing. The report and recommendations of ECVAM Workshop 50. ATLA 32 437-459
  • Lessigiarska I, Cronin MTD., Worth AP, Dearden JC & Netzeva TI (2004). QSARs for toxicity to the bacterium Sinorhizobium meliloti. SAR and QSAR in Environmental Research 15, 169-190.
  • Lessigiarska I, Worth AP, Sokull-Klüttgen B, Jeram S, Dearden JC, Netzeva TI & Cronin MTD (2004). QSAR investigation of a large data set for fish, algae and Daphnia toxicity. SAR and QSAR in Environmental Research 15, 413-431.
  • Van der Jagt K, Munn S, Tørsløv J & de Brujin J (2004). Alternative approaches can reduce the use of test animals under REACH. Addendum to the report "Assessment of additional testing needs under REACH. Effects of (Q)SARs, risk based testing and voluntary industry initiatives". EUR 21405 EN.
  • Worth AP, van Leeuwen CJ & Hartung T (2004). The prospects for using (Q)SARs in a changing political environment - high expectations and a key role for the Commission's Joint Research Centre. SAR and QSAR in Environmental Research 15, 331-343.
  • Worth AP, Hartung T & van Leeuwen CJ (2004). The role of the European Centre for the Validation of Alternative Methods (ECVAM) in the validation of (Q)SARs. SAR and QSAR in Environmental Research 15, 345-358.
  • Worth AP (2004). The tiered approach to toxicity assessment based on the integrated use of alternative (non-animal) tests. In Predicting Chemical Toxicity and Fate (eds. M.T.D Cronin & D. Livingstone). pp 389-410. CRC Press, Boca Raton, FL, USA.
  • Worth AP, Cronin MTD & van Leeuwen CJ (2004). A Framework for Promoting the Acceptance and Regulatory Use of (Quantitative) Structure-Activity Relationships. In Predicting Chemical Toxicity and Fate (eds. M.T.D Cronin & D. Livingstone). pp 427-438. CRC Press, Boca Raton, FL, USA.
  • Worth AP & Cronin MTD (2004). Report of the Workshop on the Validation of QSARs and other Computational Prediction Models. In Validation of alternative test methods: recent progress and new initiatives. Proceedings of the Fourth World Congress on Alternatives and Animal Use in the Life Sciences. pp 1-4.

 

2003
  • Cronin MTD, Dearden JC, Walker JD & Worth AP (2003). Quantitative structure-activity relationships for human health effects: commonalities with other endpoints. Environmental Toxicology and Chemistry 22, 1829-1843.
  • Pedersen F, de Bruijn J, Munn S & van Leeuwen K (2003). Assessment of additional testing needs under REACH. Effects of QSARs, risk based testing and voluntary industry initiatives. EUR 20863 EN.
  • Worth AP & Cronin MTD (2003). The use of discriminant analysis, logistic regression and classification tree analysis in the development of classification models for human health effects. Journal of Molecular Structure (Theochem) 622, 97 -111.

 

2002
  • Cronin MTD, Dearden JC, Duffy JC, Edwards R, Manga N, Worth AP & Worgan ADP (2002). The importance of hydrophobicity and electrophilicity descriptors in mechanistically-based QSARs for toxicological endpoints. SAR and QSAR in Environmental Research 13, 167-176.
  • Cronin MTD, Aptula AO, Dearden JC, Duffy JC, Netzeva TI, Patel H, Rowe PH, Schultz TW, Worth AP, Voutzoulidis K & Schüürmann G (2002). Structure-Based Classification of Antibacterial Activity. Journal of Chemical Information and Computer Science 42, 869-878.

 

2001
  • Worth AP & Cronin MTD (2001). The use of bootstrap resampling to assess the uncertainty of Cooper statistics. ATLA 29, 447-459.
  • Worth AP & Cronin MTD (2001). The use of bootstrap resampling to assess the variability of Draize tissue scores. ATLA 29, 557-573.
  • Worth AP & Cronin MTD (2001). Prediction models for eye irritation potential based on endpoints of the HETCAM and neutral red assays. In Vitro & Molecular Toxicology 14, 143-156.
  • Worth AP & Cronin MTD (2001). The use of pH measurements to predict the potential of chemicals to cause acute dermal and ocular toxicity. Toxicology 169, 119-131.

 

2000 and earlier
  • Dearden JC, Barratt MD, Benigni R, Bristol DW, Combes RD, Cronin MTD, Judson PN, Payne MP, Richard AM, Tichy M, Worth AP & Yourick JJ (1997). The development and validation of expert systems for predicting toxicity. The report and recommendations of an ECVAM/ECB workshop (ECVAM workshop 24). ATLA 25, 223-252.
  • Lindgren F, Nouwen J, Loonen H, Worth A, Hansen B & Karcher W (1996). Environmental modelling based on a structural fragments approach. Indoor & Built Environment 5, 334-340.
  • Verburgh JJ, Hansen BG, Worth A & Karcher W (1996). Risk assessment of PAH-containing petroleum substances. Polycyclic Aromatic Compounds 11, 169-176.
  • Worth AP & Cronin MTD (2000). Structure-permeability relationships for transcorneal penetration. ATLA 28, 403-413.
  • Worth AP & Cronin MTD (2000). Embedded cluster modelling: a novel QSAR method for generating elliptic models of biological activity. In Progress in the Reduction, Refinement and Replacement of Animal Experimentation (eds. M. Balls, A-M. van Zeller & M.E. Halder). pp. 479-491. Elsevier Science, Amsterdam.
  • Worth AP & Cronin MTD (1999). Embedded Cluster Modelling - a novel method for analysing embedded data sets. Quantitative Structure-Activity Relationships 18, 229-235.
  • Worth AP, Barratt MD & Houston JB (1998). The validation of computational prediction techniques. ATLA 26, 241-247.