Publications
Research Papers
2015
Gramatica, P.; Cassani, S.; Sangion, A. Are “safer alternatives” really safe? The case study of new flame retardants. J Hazard Mater. 2015, 306:237-246
Gramatica, P.; Cassani, S.; Sangion, A. PBT Assessment and Prioritization by PBT Index and Consensus Modeling: Comparison of Screening Results from Structural Models. Environ Int. 2015, 77:25-34.
2014
Brandmaier, S.; Peijnenburg, W.; Kos Durjava, M.; Kolar, B.; Gramatica, P.; Papa, E.; Bhhatarai, B.; Kovarich, S.; Cassani, S.; Rahmberg, M.; Öberg, T.; Jeliazkova, N.; Golsteijn, L.; Comber, M.; Charochkina, L.; Novotarskyi, S.; Sushko, I.; Abdelaziz, A.; D’Onofrio, E.; Kunwar, P.; Ruggiu, F.; and Tetko, I.V. The QSPR-THESAURUS: The Online Platform of the CADASTER Project. ATLA, 2014, 42, 1-12.
Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-Chem: Insubria Datasets and New QSAR/QSPR Models for Environmental Pollutants in QSARINS. J.Comput.Chem. , 2014, 1036-1044.
Sahlin, U.; Jeliazkova, N.; Öberg, T. Applicability Domain Dependent Predictive Uncertainty in QSAR Regressions Molecular Informatics, 2014, 33(1), 26-35
Vorberg, S.; Tetko, I.V. Modeling the biodegradability of chemical compounds using the On-line CHEmical modeling Environment (OCHEM) Molecular Informatics, 2014 33 (1), 73–85 OpenAccess
2013
Gramatica P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis and validation of QSAR MLR models. J. Comput. Chem. (Software News and Updates), 2013, 34.
Schipper, A.M.; Hendriks, H.W.M.; Kauffman, M.J.; Hendriks, A.J.; Huijbregts, M.A.J. Modelling interactions of toxicants and density dependence in wildlife populations Journal of Applied Ecology., 2013, 50(6): 1469-1478
Iqbal, M.S.; Golsteijn, L.; Öberg, T.; Sahlin, U.; Papa, E.; Kovarich, S.; Huijbregts M.A.J. Understanding QSPR uncertainty in environmental fate modeling Environmental Toxicology and Chemistry, 2013, 32, 5, 1069–1076,
Papa, E.; Kovarich, S.; Gramatica, P. QSAR prediction of the competitive interaction of emerging halogenated contaminants with human transthyretin SAR QSAR Environ Res., 2013, 24, 4, pages 333-349
Brandmaier, S.; Tetko, I.V. Robustness in experimental design: A study on the reliability of selection approaches Computational and Structural Biotechnology Journal, 2013, 7, 9 OpenAccess
Cassani, S.; Kovarich, S.; Papa, E.; Roy, P.P.; Van der Wal, L.; Gramatica, P. Daphnia and fish toxicity of (benzo)triazoles: validated QSAR models, and interspecies quantitative activity-activity modeling, J. Hazardous Materials, 2013, 258-259, 50-60.
Aldenberg, T.; Rorije, E. Species Sensitivity Distribution Estimation from Uncertain (QSAR-based) Effects Data, ATLA Alternatives to Laboratory Animals, 2013 40 (1), pp 19–31 OpenAccess
Brandmaier, S.; Novotarskyi, S.; Sushko, I.; Tetko, I.V. From descriptors to predicted properties: Experimental design using the applicability domain estimation, ATLA Alternatives to Laboratory Animals, 2013 40 (1), pp 33–47 OpenAccess
Cassani, S.; Kovarich, S.; Papa, E.; Roy, P.P.; Rahmberg, M.; Nilsson, S.; Sahlin, U.; Jeliazkova, N.; Kochev, N.; Pukalov, O.; Tetko, I.V.; Brandmaier, S.; Kos Durjava, M.; Kolar, B.; Peijnenburg W.; Gramatica, P. Evaluation of CADASTER QSAR models for aquatic toxicity of (benzo-)triazoles and prioritization by consensus., ATLA Alternatives to Laboratory Animals, 2013 40 (1), pp 49–64 OpenAccess
Igor V. Tetko, I.V.; Sopasakis, P.; Kunwar, P.; Brandmaier, S.; Novotarskyi, S.; Charochkina, L.; Prokopenko, C.; Peijnenburg, W.J.G.M. Prioritization of PolyBrominated Diphenyl Ethers (PBDEs) using the QSPR-THESAURUS web tool, ATLA Alternatives to Laboratory Animals, 2013 40 (1), pp 127–135 OpenAccess
Kos Durjava, M.; Kolar, B.; Arnus, L.; Papa, E.; Kovarich, S.; Sahlin, U.; Peijnenburg, W. Experimental assessment of the environmental fate and effects of triazoles and benzotriazoles, ATLA Alternatives to Laboratory Animals, 2013 40 (1), pp 65–75 OpenAccess
Peijnenburg, W.J.G.M. ; Tetko, I.V. Exemplification of the implementation of alternatives to experimental testing in chemical risk assessment – Case studies from within the CADASTER project ATLA Alternatives to Laboratory Animals, 2013 40 (1), pp 13-17 OpenAccess
Rorije, E.; Aldenberg, T.; Peijnenburg, W. Read-Across Estimates of Aquatic Toxicity for Selected Fragrances, ATLA Alternatives to Laboratory Animals, 2013 40 (1), pp77–90 OpenAccess
Sahlin, U.; Golsteijn, L.; Iqbal, M.S.; Peijnenburg, W. Arguments for considering QSAR uncertainty in hazard and risk assessments, ATLA Alternatives to Laboratory Animals, 2013 40 (1), pp 91–110 OpenAccess
Sahlin, U. Uncertainty in QSAR predictions, ATLA Alternatives to Laboratory Animals, 2013 40 (1), pp 111–125 OpenAccess
Golsteijn, L.; Iqbal, M.S.; Cassani, S.; Hendriks, H.; Kovarich, S.; Papa, E.; Rorije, E.; Sahlin, U.; Huijbregts, M. The Role of Uncertain Substance Property Predictions in the Chemical Hazard Ranking of Triazoles. Environmental Toxicology and Chemistry, 2013, 33 (2), 293-301
Ding, G.; Peijnenburg, W.J.G.M. Physicochemical Properties and Aquatic Toxicity of Poly- and Perfluorinated Compounds Critical Reviews in Environmental Science and Technology, 2013, 43, 6, 598-678
Iqbal, M.S.; Öberg, T. Description and propagation of uncertainty in input parameters in environmental fate models. Risk Analysis, 2013, 33(7), 1353-1366
2012
Brandmaier, S.; Sahlin, U.; Tetko, I.V.; Öberg, T. PLS-Optimal: A Stepwise D-Optimal Design Based on Latent Variables J. Chem. Inf. Model., 2012, 52 (4), pp 975–983
Brandmaier, S.; Tetko, I.V,; Öberg, T. An evaluation of experimental design in QSAR modelling utilizing the k-medoid clustering Journal of Chemometrics, 2012, 26 (10), 509-517
Chirico, N.; Gramatica, P. Real External Predictivity of QSAR Models. Part 2. New inter-comparable thresholds for different validation criteria and the need for scatter plot inspection J. Chem. Inf. Model., 2012, 52 (8), 2044–2058
Ding, G.; Frömel, T.; van den Brandhof, E.-J.; Baerselman, R.; Peijnenburg, W.J.G.M. Acute toxicity of poly- and perfluorinated compounds to two cladocerans, Daphnia magna and Chydorus sphaericus. Environ. Toxicol. Chem., 2012, 31 (3), 605-10
Ding, G.; Wouterse, M.; Baerselman, R,; Peijnenburg, W.J.G.M. Toxicity of poly- and perfluorinated compounds to lettuce (Lactuca sativa) and green algae (Pseudokirchneriella subcapitata). Arch. Environ. Contam. Technol., 2012, 62, 49-55
Gramatica, P.; Cassani, S.; Roy, P.P.; Kovarich, S.; Yap, C.W.; Papa, E. QSAR Modelling is not « Push a button and find a correlation » : a case study of toxicity of (benzo-)triazoles on algae Mol. Inf., 2012, 31, 817 – 835
Iqbal, M.S.; Sahlin, U. Treatment of Epistemic Uncertainty in Environmental Fate Models –Consequences on Chemical Safety Regulatory Strategies PSAM11 & ESREL, 2012, Conference paper
Jeliazkova, N. Web tools for predictive toxicology model building Expert Opinion on Drug Metabolism & Toxicology, 2012, 8 (3), pp 1–11
Kovarich, S.; Papa, E.; Li, J.; Gramatica, P. QSAR classification models for the screening of the Endocrine Disrupting activity of perfluorinated compounds SAR and QSAR in Environmental Research (proceedings of CMTPI 2011), 2012, 1-14
Laura Golsteijn, L.; Hendriks, H.W.M.; van Zelm, R.; Ragas, A.M.J.; Huijbregts, M.A.J. Do interspecies correlation estimations increase the reliability of toxicity estimates for wildlife? Ecotoxicology and Environmental Safety, 2012, 80, pp 238–243
Mansouri, K.; Consonni, V.; Kos Durjava, M.; Kolar, B.; Öberg, T.; Todeschini, R. Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modelling. Chemosphere, 2012, 89(4), 433-44
2011
Bhhatarai, B.; Gramatica, P. Oral LD50 Toxicity Modeling and Prediction of Per- and Polyfluorinated Chemicals on Rat and Mouse Molecular Diversity, 2011, 15 (2), 467-476
Bhhatarai, B.; Gramatica, P. Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals Environ. Sci. Technol., 2011, 45(19), 8120-8128
Bhhatarai, B.; Gramatica, P. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning Water Research, 2011, 45, 1463-1471
Bhhatarai, B.; Teetz, W.; Liu, T.; Öberg, T.; Jeliazkova, N.; Kochev, N; Pukalov, O.; Tetko, I.V.; Kovarich, S.; Papa, E.; Gramatica, P. CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals Molecular Informatics, 2011, 30, 189-203
Chirico, N.; Gramatica, P. Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient J. Chem. Inf. Model., 2011, 51 (9), pp 2320–233
Kovarich, S.; Papa, E.; Gramatica, P. QSAR classification models for the prediction of endocrine disrupting activity of brominated flame retardants J. Hazard. Mater., 2011, 190 (1-3), 106-112
Öberg, T.; Liu, T. Extension of a prediction model to estimate vapor pressures of perfluorinated compounds (PFCs)s Chemometrics and Intelligent Laboratory Systems, 2011, 107, 59-64
Papa E.; Kovarich, S.; Gramatica, P. On the use of local and global QSARs for the prediction of Physico-Chemical Properties of Polybrominated Diphenyl Ethers Molecular Informatics, 2011, 30, 232–240
Roy, P.P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: a case study of rate constants of hydroxy radical reaction models applied to Polybrominated Diphenyl Ethers and (Benzo-)Triazoles J. Computational Chem., 2011, 32, 2386-2396
Sahlin, U.; Filipsson, M.; Öberg, T. A risk assessment perspective of current practice in characterizing uncertainties in QSAR regression predictions Molecular Informatics, 2011, 30, 551-564
Schipper, A.M.; Lotterman, K.; Leuven, R.S.E.W.; Ragas, A.M.J.; de Kroon, H.; Hendriks, A.J. Plant communities in relation to flooding and soil contamination in a lowland Rhine River floodplain Environmental Pollution, 2011, 159 (1), pp 182–189
2010
Bhhatarai, B.; Gramatica P. Per- and Polyfluoro Toxicity (LC50 Inhalation) Study in Rat and Mouse Using QSAR Modeling Chem. Res. Toxicol., 2010, 23, 528-539.
Papa, E.; Kovarich, S.; Gramatica, P. QSAR modeling and prediction of the endocrine disrupting potencies of brominated flame retardants Chem. Res. Toxicol., 2010, 23, 946-954.
Sushko, I.; Novotarskyi, S.; Körner, R.; Pandey, A.K.; Cherkasov, A.; Li, J.; Gramatica, P.; Hansen, K.; Schroeter, T.; Müller, K.R.; Xi, L.; Liu, H.; Yao, X.; Öberg, T.; Hormozdiari, F.; Dao, P.; Sahinalp, C.; Todeschini, R.; Polishchuk, P.; Artemenko, A.; Kuz'min, V.; Martin, T.M.; Young, D.M.; Fourches, D.; Muratov, E.; Tropsha, A.; Baskin, I.; Horvath, D.; Marcou, G.; Muller, C.; Varnek, A.; Prokopenko, V.V.; Tetko, I.V. Applicability domains for classification problems: benchmarking of distance to models for ames mutagenicity set. J Chem Inf Model, 2010, 50, 2094-2111
Sushko, I.; Novotarskyi, S.; Körner, R.; Pandey, A.K.; Kovalishyn, V.V.; Prokopenko, V.V.; Tetko, I.V. Applicability domain for in silico models to achieve accuracy of experimental measurements J. Chemometrics., 2010, 24(3-4), 202-208.
van Zelm, R.; Huijbregts, M.A.J.; van de Meent, D. Transformation Products in the Life Cycle Impact Assessment of Chemicals Environ. Sci. Technol., 2010, 44 (3), pp 1004–1009
2009
Papa, E.; Kovarich, S.; Gramatica P. Development, Validation and Inspection of the Applicability Domain of QSPR Models for physico-chemical properties of Polybrominated DiphenylEthers QSAR and Combinatorial Science, 2009, 28, 790-796.
Papa, E.; Luini, M.; Gramatica, P. QSAR modelling of oral acute toxicity and cytotoxic activity of fragrance materials in rodentsSAR QSAR Environ Res., 2009, 20, 767–779.
Conference Presentations
2014
Talks
Gramatica, P.; Chirico, N.; Cassani, S.; Kovarich, S.; Papa, E. QSARINS: a new software for the development, analysis and validation of MLR models and QSARINS-Chem: Insubria datasets and QSAR/QSPR models for environmental pollutants SETAC Europe 24th Annual Meeting, Basel, Switzerland, 11-15 May 2014. Presentation by Paola Gramatica.
Cassani, S.; Chirico, N.; Papa, E.; Kovarich, S.; Sangion, A.; Gramatica, P. QSARINS: a new software for the development, analysis and validation of MLR models and QSARINS-Chem: Insubria datasets and QSAR/QSPR models for environmental pollutants 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences-QSAR2014, Milano (Italy), 16-20 June 2014. Presentation by Stefano Cassani.
Cassani, S.; Chirico, N.; Papa, E.; Kovarich, S.; Sangion, A.; Gramatica, P. QSARINS: new software for development and validation of MLR models; QSARINS-Chem: datasets and QSAR models for environmental pollutants XXV Congresso Nazionale della Società Chimica Italiana - SCI 2014, Rende (Italy), 7-12 September 2014. Presentation by Stefano Cassani.
Gramatica, P.; Cassani, S.; Kovarich, S.; Chirico, N.; Sangion, A.; Papa, E. From Chemical Structure to Environmental Hazard: exploiting QSAR for screening, prioritization and safer alternative design XXV Congresso Nazionale della Società Chimica Italiana - SCI 2014, Rende (Italy), 7-12 September 2014. Keynote Presentation by Paola Gramatica.
Posters
Cassani, S.; Chirico, N.; Sangion, A.; Fracasso, A.; Gramatica, P. Screening and prioritization of Perfluorinated Chemicals and Personal Care Products in QSARINS-Chem 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2014). Milan (Italy), 16-20 June 2014.
Cassani, S.; Sangion, A.; Gramatica, P. How to avoid dangerous alternative to banned chemicals in a benign by design approach: screening of Flame Retardants by the cumulative PBT-Index in QSARINS 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2014). Milan (Italy), 16-20 June 2014.
Sangion, A., Cassani, S.; Gramatica, P. Screening and prioritization of chemicals in the context of REACH: the cumulative PBT Index model implemented in QSARINS 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2014). Milan (Italy), 16-20 June 2014
Gramatica, P.; Chirico, N.; Sangion, A.; Cassani, S. QSARINS: software for the development, analysis and validation of MLR models, and QSARINS-Chem: Insubria datasets and QSA(P)R models for environmental pollutants 10th International Conference on Chemical Structures (ICCS 2014), Noordwijkerhout (Netherlands), 1-5 June 2014.
Cassani, S.; Gramatica, P. How to focus experimental tests only on priority Personal Care Products SETAC Europe 24th Annual Meeting, Basel (Switzerland), 11-15 May 2014.
Cassani, S.; Gramatica, P. Screening and ranking of PFASs by MultiCriteria Decision Making approach in QSARINS for highlighting the priority compounds SETAC Europe 24th Annual Meeting, Basel (Switzerland), 11-15 May 2014.
Sangion, A., Cassani, S.; Gramatica, P. Screening and prioritization of chemicals in the context of REACH: the cumulative PBT Index model implemented in QSARINS SETAC Europe 24th Annual Meeting, Basel (Switzerland), 11-15 May 2014. (Poster spotlight presentation)
Cassani, S.; Sangion, A.; Gramatica, P. How to avoid dangerous alternative to banned chemicals in a benign by design approach: screening of Flame Retardants by the cumulative PBT-Index in QSARINS SETAC Europe 24th Annual Meeting, Basel (Switzerland), 11-15 May 2014.
Cassani, S.; Chirico, N.; Sangion, A.; Fracasso, A.; Gramatica, P. Priority setting of PFCs and Personal Care Products in QSARINS-Chem XXV Congresso Nazionale della Società Chimica Italiana - SCI 2014, Rende (Italy), 7-12 September 2014.
Cassani, S.; Kovarich, S.; Ceriani, L., Boethling, R., Papa, E.; Gramatica, P. QSAR study of Fragrance Biodegradability for Greener Chemicals XXV Congresso Nazionale della Società Chimica Italiana - SCI 2014, Rende (Italy), 7-12 September 2014.
Sangion, A., Chirico, N.; Cassani, S.; Gramatica, P. Screening and prioritization of chemicals for REACH: the cumulative PBT Index in QSARINS XXV Congresso Nazionale della Società Chimica Italiana - SCI 2014, Rende (Italy), 7-12 September 2014.
Sangion, A., Cassani, S.; Gramatica, P. How to avoid dangerous alternative to banned chemicals in a safer approach: screening of Flame Retardants by the PBT Index XXV Congresso Nazionale della Società Chimica Italiana - SCI 2014, Rende (Italy), 7-12 September 2014.
2013
Talks
Brandmaier, S.; Teetz, W.; Sahigara, F.; Ebert R.-U.; Abdelaziz, A.; Salmina, E.; Kühne, R.; Ehret, J.; Tetko, I.V.; Schramm K.-W.; Schüürmann, S. Estimating aquatic toxicity in fish: A three descriptor solution interact 2013 Munich, Munich, Germany March 22nd, 2013, presentation by Stefan Brandmaier
Gramatica, P. To be announced ECO Winter School 2013, Kalmar, Sweden February, 25 - March, 1, 2013, presentation by Paola Gramatica
Brandmaier, S. To be announced ECO Winter School 2013, Kalmar, Sweden February, 25 - March, 1, 2013, presentation by Stefan Brandmaier
Gramatica, P.; Chirico, N.; Papa, E. Designing non-PBT chemicals by QSARINS SETAC Europe 23nd Annual Meeting, Glasgow (Scotland), 12-16 May 2013. Presentation by Paola Gramatica.
Cassani, S.; Papa, E.; Kovarich, S.; Gramatica, P. QSAR Models for Aquatic Toxicity of Triazoles and Benzotriazoles: WP3 Results Within the FP7 European Project CADASTER XIV Congresso Nazionale di Chimica dell’Ambiente e dei Beni Culturali: “La chimica nella società sostenibile”, Rimini (Italy), 2-5 June 2013. Presentation by Stefano Cassani.
Posters
Kos Durjava, M.; Kolar, B.; Arnus, L.; Papa, E.; Kovarich, S.; Sahlin, U.; Peijnenburg, W. Experimental assessment of environmental fate and effects of triazoles and benzotriazole 23rd SETAC Europe Annual Meeting, Glasgow, Scotland May 12th-16th, 2013
Kos Durjava, M.; Kolar, B.; Arnus, L.; Peijnenburg, W. Bioaccumulation of different polybrominated diphenyl ethers by Tubifex tubifex 23rd SETAC Europe Annual Meeting, Glasgow, Scotland May 12th-16th, 2013
Sahlin, U. Quality assurance in scientific advice – info quality analysis applied on analogy predictions Australian Centre of Excellence in Risk Analysis Melbourne, Australia, February, 2013
Sahlin, U. Uncertainty in QSAR predictions – Bayesian inference and the magic of bootstrap Gordon Conference on Computer-Aided Drug Design, West Dover, Vermont, USA, 21-26 July, 2013
Cassani, S.; Kovarich, S.; Papa, E.; Roy, P.P.; Rahmberg, M.; Nilsson, S.; Sahlin, U.; Jeliazkova, N.; Kochev, N.; Pukalov, O.; Tetko, I.V.; Brandmaier, S.; Kos Durjava, M.; Kolar, B.; Peijnenburg, W.; Gramatica, P. Evaluation of CADASTER QSAR models for aquatic toxicity of (benzo-)triazoles and prioritization by consensus SETAC Europe 23nd Annual Meeting, Glasgow (Scotland), 12-16 May 2013.
Kovarich, S.; Ceriani, L.; Papa, E.; Gramatica, P. QSPR prediction of ready biodegradability of fragrance materials SETAC Europe 23nd Annual Meeting, Glasgow (Scotland), 12-16 May 2013.
Gramatica, P.; Papa, E.; Kovarich, S.; Bhhatarai, B.; Cassani, S.; Chirico, N. Hazard Assessment of Emerging Pollutants: QSAR/QSPR models developed in the FP7 European Project CADASTER 14th EuCheMS International Conference on Chemistry and the Environment, ICCE 2013, Barcelona (Spain), June 25-28 2013.
Gramatica, P.; Papa, E.; Kovarich, S.; Bhhatarai, B.; Cassani, S.; Chirico, N. Hazard Assessment of Emerging Pollutants: QSAR/QSPR models developed in the FP7 European Project CADASTER Final ECO Conference, Prien Am Chiemsee (Germany), September 15-18 2013. (Poster presentation by Stefano Cassani)
Cassani, S.; Chirico, N.; Papa, E.; Kovarich, S.; Gramatica, P. QSARINS: A new software for the development, analysis and validation of QSAR MLR models Final ECO Conference, Prien Am Chiemsee (Germany), September 15-18 2013.
2012
Talks
Papa, E.; Kovarich, S.; Ceriani, L.; Gramatica, P. Modelli QSAR per la predizione della biodegradabilità delle fragranze XII Congresso Nazionale di Chimica dell’ambiente e dei Beni culturali, Taranto, Italy, 10-14 Settembre 2012. presentation by Simona Kovarich
Peijnenburg, W. Overview of CADASTER: project goals, achievements and lessons CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Kos Durjava, M. Lessons from collection of experimental data and experimental testing in CADASTER CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Papa, E. Development of models according to the OECD principles CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Kovarich, S. Development arnd validation of models for TAZ/BTAZ and fragrances CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Sahlin, U. Uncertainty in QSAR predictions for probabilistic risk assessment CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Sushko, I. Applicability domain assessment for QSAR models: status quo and perspectives CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Tetko, I.V.; Brandmaier, S. Practical training in the use of the QSPR-THESAURUS platform in application of QSAR modeling tools CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Golsteijn, L. Addressing QSPR uncertainty in chemical exposure and effect assessment - examples from the CADASTER classes CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Aldenberg, T. Using SSD approach to quantify uncertainty from QSAR estimates of effects data - examples from the CADASTER classes CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Sahlin, U. QSAR integrated risk assessment – prioritization within the four CADASTER classes CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Schipper, A. Modelling the costs of chemical impacts on wildlife populations: the case of peregrine falcons (Falco peregrinus) exposed to PBDEs CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download presentation
Sopasakis, P. Use of QSAR information available at QSPR-THESAURUS for risk assessment CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012,
Sushko, I.; Novotarskyi, S.; Körner, R.; Abdelaziz, A.; Teetz, W.; Tetko, I.V. Online CHEmical Modeling environment (OCHEM) is an innovative open collaborative platform for chemistry 244th ACS National Meeting & Exposition, Philadelphia, Pennsylvania, USA August 19-23, 2012, presentation by Igor V. Tetko
Sahlin, U. Reliability in predictive models under alternative treatments of predictive uncertainty – QSPRs in chemical safety assessments Uncertainty in Computer Models (UCM) 2012, Sheffield, UK, 2-4 July, 2012
Sahlin, U. Reliability in Predictive Models under Alternative Treatments of Predictive Uncertainty – QSPRs in Chemical Safety Assessment PSAM11/ESREL12, Helsinki, Finland, 25-29 June, 2012
Iqbal, M.S. Treatment of epistemic uncertainty in environmental fate models – Consequences on chemical safety regulatory strategies PSAM11/ESREL12, Helsinki, Finland, 25-29 June, 2012
Jeliazkova, N. Linking the silos: Data and predictive models integration in toxicology 15th International Workshop on Quantitative Structure-Activity Relationships (QSAR2012) in Environmental and Health Sciences, Tallinn, Estonia, 18-22 June 2012
Brandmaier, S. Performance, Reliability and Robustness - A comparison of several experimental design strategies interact 2012 Munich, Munich, Germany March 30th, 2012
Peijnenburg, W. Introduction to Chemical Risk Assessment of chemicals within REACH ECO Winter School 2012, Madrid, Spain February 27th - March 2nd, 2012
Kos Durjava, M. Environmental effects and fate studies in CADASTER ECO Winter School 2012, Madrid, Spain February 27th - March 2nd, 2012
Gramatica, P. Predictive QSAR modeling for the screening and prioritization of environmental organic pollutants: The CADASTER chemicals ECO Winter School 2012, Madrid, Spain February 27th - March 2nd, 2012
Sahlin, U. Decision making under uncertainty and the integration of predictive chemometric models ECO Winter School 2012, Madrid, Spain February 27th - March 2nd, 2012
Tetko, I.V. QSPR-THESAURUS database: Meeting the REACH requirements on the development of the QSAR models ECO Winter School 2012, Madrid, Spain February 27th - March 2nd, 2012
Posters
Cassani, S.; Kovarich, S.; Papa, E.; Roy, P.P.; Rahmberg, R.; Nilsson, S.; Öberg, T.; Jeliazkova, N.; Kochev, N.; Pukalov, O.; Gramatica, P. Modelli QSAR per la tossicità acquatica di triazoli e benzotriazoli: risultati nell’ambito del progetto CADASTER XII Congresso Nazionale di Chimica dell’ambiente e dei Beni culturali, Taranto, Italy, Spetember 10-14, 2012
Brandmaier, S.; Tetko, I.V. Performance, Reliability and Robustness - A comparison of several experimental design strategies CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download poster
Marsh Strömberg, M.; Sahlin, U. Predictive uncertainty may be improved by efficient use of experimental information for QSARs CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download poster
Papa, E.; Kovarich, S.; Bhhatarai, B.; Cassani, S.; Gramatica, P. Prioritization of emerging pollutants on the basis of chemical structure CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download poster
Kovarich, S.; Papa, E.; Bhhatarai, B.; Rahmberg, M.; Nilsson, S.; Liu, T.; Öberg, T.; Jeliazkova, N.; Kochev, N.; Pukalov, O.; Teetz, W.; Brandmaier, S.; Tetko, I.V.; Gramatica, P. QSAR and QSPR models for emerging pollutants: WP3 activities within the FP7 European Project CADASTER CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download poster
Bhhatarai, B.; Teetz, W.; Öberg, T.; Liu, T.; Jeliazkova, N.; Kochev, N.; Pukalov, O.; Tetko, I.V.; Gramatica, P. QSPR Models for Predictions and Data Quality assurances: Melting Point and Boiling Point of Perfluorinated Chemicals CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download poster
Cassani, S.; Kovarich, S.; Papa, E.; Roy, P.P.; Rahmberg, M.; Nilsson S.; ,Öberg, T.; Jeliazkova, N.; Kochev, N.; Pukalov, O.; Brandmaier, S.; Tetko, I.V.; Gramatica, P. QSAR models for aquatic toxicity of triazoles and benzotriazoles: WP3 results within the FP7 European project CADASTER CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download poster
Chirico, N.; Papa, E.; Gramatica, P. Externally Predictive QSAR Models: Thresholds of Acceptance by Various External Validation Criteria and Critical Inspection of Scatter Plots CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download poster
Vorberg, S.; Tetko, I.V. Comparative Modelling of Biodegradability Data CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download poster
Sarfraz Iqbal, M.; Golsteijn, L.; Öberg, T.; Sahlin, U.; Papa, E.; Kovarich, S.; Huijbregts, M.A.J. The influence of uncertainty in quantitative structure-property relationships on persistence and long-range transport potential: the case of polybrominated diphenyl ethers (PBDEs) CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download poster
Sahlin, U. Reliability in Predictive Models under Alternative Treatments of Predictive Uncertainty CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines, Munich, Germany September 7-9, 2012, download poster
Papa, E.; Kovarich, S.; Ceriani, L.; Cassani, S.; Boethling, R.; Gramatica, P. QSAR study of fragrances biodegrability for greener chemicals Gordon Research Seminar and Conference on Green Chemistry, Lucca, Italy, 22-27 July 2012, presentation by Paola Gramatica
Cassani, S.; Kovarich, S.; Papa, E.; Roy, P.P.; Rahmberg, M.; Nilsson S.; ,Öberg, T.; Jeliazkova, N.; Kochev, N.; Pukalov, O.; Brandmaier, S.; Tetko, I.V.; Gramatica, P. QSAR models for aquatic toxicity of triazoles and benzotriazoles: WP3 results within the FP7 European project CADASTER 6th SETAC World Congress / SETAC Europe 22nd Annual Meeting, Berlin, Germany, 20-24 May 2012, download poster
Papa, E.; Kovarich, S.; Bhhatarai, B.; Cassani, S.; Gramatica, P. Prioritization of emerging pollutants on the basis of chemical structure 6th SETAC World Congress / SETAC Europe 22nd Annual Meeting, Berlin, Germany, 20-24 May 2012, presentation by Simona Kovarich, download poster
Golsteijn, L.; Iqbal, M.S.; Cassani, S.; Hendriks, H.W.M. ; Kovarich, S.; Papa, E.; Rorije, E.; Sahlin, U. The Role of Uncertain Substance Property Predictions in the Chemical Hazard Ranking of Triazoles 6th SETAC World Congress / SETAC Europe 22nd Annual Meeting, Berlin, Germany, 20-24 May 2012
Tetko, I.V.; Sushko, I.; Brandmaier, S.; Gramatica, P.; Papa, E.; Kovarich, S.; Bhhatarai, B.; Durjava, M.; Jeliazkova, N.; Sahlin, U.; Rahmberg, M.; Peijnenburg, W.J.G.M. CADASTER QSPR THESAURUS database 15th International Workshop on Quantitative Structure-Activity Relationships (QSAR2012) in Environmental and Health Sciences, Tallinn, Estonia, 18-22 June 2012
Brandmaier, S.; Tetko, I.V. Performance, Reliability and Robustness - A comparison of several experimental design strategies 15th International Workshop on Quantitative Structure-Activity Relationships (QSAR2012) in Environmental and Health Sciences, Tallinn, Estonia, 18-22 June 2012
Brandmaier, S.; Öberg, T.; Tetko, I.V. The application of the k-Medoid clustering for representative subset selection in QSAR modeling 15th International Workshop on Quantitative Structure-Activity Relationships (QSAR2012) in Environmental and Health Sciences, Tallinn, Estonia, 18-22 June 2012
Novotarskyi, S.; Sushko, I.; Körner, R.; Tetko, I.V. Enhancing the quality QSAR modeling of human cytochrome P450 inhibition by using an applicability domain approach 15th International Workshop on Quantitative Structure-Activity Relationships (QSAR2012) in Environmental and Health Sciences, Tallinn, Estonia, 18-22 June 2012
Papa, E., Cassani, S.; Kovarich, S.; Roy, P.P.; Rahmberg, M.; Nilsson, S.; Jeliazkova, N.; Kochev, N.; Pukalov, O.; Brandmaier, S.; Tetko, I.V.; Gramatica, P. QSAR models for aquatic toxicity of triazoles and benzotriazoles within CADASTER framework 15th International Workshop on Quantitative Structure-Activity Relationships (QSAR2012) in Environmental and Health Sciences, Tallinn, Estonia, 18-22 June 2012
Papa, E.; Roy, P.P.; Kovarich, S.; Cassani, S.; V.D.Wal, L.; Gramatica, P. Terrestrial toxicity of (benzo)triazoles modeled by QSAR 15th International Workshop on Quantitative Structure-Activity Relationships (QSAR2012) in Environmental and Health Sciences, Tallinn, Estonia, 18-22 June 2012
Brandmaier, S.; Tetko, I.V. Performance, Reliability and Robustness - A comparison of several experimental design strategies interact 2012 Munich, Munich, Germany March 30th, 2012
2011
Talks
Papa, E.; Kovarich, S.; Roy, P.P.; Cassani, S.; D’Onofrio, E.; Gramatica, P. Prediction of the aquatic toxicity of triazoles and benzotriazoles by QSAR SETAC North America 32nd annual meeting, Boston, Massachusetts, USA, 13-17 November 2011
Cassani, S.; D’Onofrio E.; Kovarich S.; Papa E.; Roy, P.P.; Gramatica, P. Predizioni QSAR per la tossicità acquatica di triazoli e benzo-triazoli La Ricerca Avanzata sui Rischi Ambientali in Italia (SETAC Italian Branch, ARG), Fiera Ecomondo, Rimini, Italy, November 9-12, 2011
Papa, E.; Kovarich, S.; Gramatica, P. QSAR prediction of the endocrine activity of perfluorinated compounds 13th EuCheMS International Conference on Chemistry and the Environment, Zurich, Switzerland, 11-15 September 2011
Gramatica, P. Predictive QSAR modeling for the screening and prioritization of environmental organic pollutants 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Maribor, Slovenia September 3-7, 2011
Kovarich, S.; Cassani, S.; D’Onofrio, E.; E. Papa, E; Roy, P.P. ; Gramatica. P. QSAR prediction of aquatic toxicity of triazoles and benzo-triazoles 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Maribor, Slovenia September 3-7, 2011
Bhhatarai, B.; Gramatica, P. Physico-chemical property prediction of emerging pollutants: PFCs and (B)TAZs for environmental distribution 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Maribor, Slovenia September 3-7, 2011
Peijnenburg, W. General philosophy of Cadaster CADASTER Workshop on the use of QSAR models in REACH, Maribor, Slovenia September 1-2, 2011,
Peijnenburg, W. Exemplification of the integration of tools within REACH: the CADASTER project CADASTER Workshop on the use of QSAR models in REACH, Maribor, Slovenia September 1-2, 2011, download presentation
Kos Durjava, M. Database on experimental parameters and (Q)SARs CADASTER Workshop on the use of QSAR models in REACH, Maribor, Slovenia September 1-2, 2011, download presentation
Gramatica, P. Development and validation of QSAR models CADASTER Workshop on the use of QSAR models in REACH, Maribor, Slovenia September 1-2, 2011, download presentation
Öberg, T. Integration of QSARs with risk assessment CADASTER Workshop on the use of QSAR models in REACH, Maribor, Slovenia September 1-2, 2011, download presentation
Tetko, I.V. Dissemination of information in CADASTER project CADASTER Workshop on the use of QSAR models in REACH, Maribor, Slovenia September 1-2, 2011, download presentation
Tetko, I.V. Demonstration of tools developed in Cadaster CADASTER Workshop on the use of QSAR models in REACH, Maribor, Slovenia September 1-2, 2011, download presentation
Tetko, I.V. Web Tools for Predictive Toxicology Model Building OpenTox InterAction Meeting, Munich, Germany, August 9-12, 2011
Tetko, I.V. CADASTER & MC ITN ECO EU-China Environment Research: Looking back and moving forward together, Bejing, China July 2-3, 2011, download presentation
Peijnenburg, W.; Durjava, M.; Gramatica, P.; Öberg, T.; Rahmberg, M.; Tetko, I.V.; Jeliaskova, N.; Huijbregts, M.; Comber, M. Exemplification of the integration of tools within REACH: the CADASTER project SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, download presentation
Sahlin, U; Aldenberg, T.; Öberg, T. Towards guidance on how to characterize predictive uncertainty in QSAR regression models SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, download presentation
Papa, E.; Cassani, S.; D’Onofrio, E.; Kovarich, S.; Roy, P. P.; Rahmberg, M.; Nilsson, S.; Gramatica, P. QSAR prediction of aquatic and mammalian toxicity of triazoles
and benzo-triazoles SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, download poster
Brandmaier, S.; Abdelaziz, A.; Sahlin, U.; Öberg, T.; Tetko, I.V. Stepwise D-Optimal design based on latent variables interact 2011 Munich, Munich, Germany, April 7th, 2011, download presentation
Posters
Bhhatarai, B.; Gramatica, P. Physico-chemical property prediction of emerging pollutants: PFCs and (B)TAZs for environmental distribution 16th International Symposium on Environmental Pollution and its Impact on Life in the Mediterranean Region, Ioannina, Greece September 24-27, 2011, presentation by Paola Gramatica
Cassani, S; Kovarich, S.; D’Onofrio, E.; Papa, E.; Roy, P.P.; Gramatica, P. QSAR prediction of aquatic toxicity of triazoles and benzo-triazoles 16th International Symposium on Environmental Pollution and its Impact on Life in the Mediterranean Region, Ioannina, Greece September 24-27, 2011, presentation by Paola Gramatica
Roy, P.P.; Kovarich, S., Papa, E.; Gramatica, P. QSAR model reproducibility and applicability: a case study of hydroxyl radical reaction rate constants model 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Maribor, Slovenia September 3-7, 2011, presentation by Simona Kovarich
Kovarich, S.; Papa, E.; Bhhatarai, B.; Rahmberg, M.; Nilsson, S.; Liu, T.; Öberg, T.; Jeliazkova, N.; Kochev, N.; Pukalov, O.; Teetz, W.; Brandmaier, S.; Tetko, I.V.; Gramatica, P. QSAR and QSPR models for emerging pollutants: WP3 activities within the FP7 European Project CADASTER 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Maribor, Slovenia September 3-7, 2011, presentation by Barun Bhhatarai
Chirico, N.; Papa, E.; Gramatica, P. On the agreement of external validation parameters for linear regression QSAR models 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Maribor, Slovenia September 3-7, 2011, presentation by Paola Gramatica
Öberg, T.; Iqbal, M.S. The REACH space of organic chemistry and hazard properties 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Maribor, Slovenia September 3-7, 2011
Cassani, S.; Kovarich, S.; D’Onofrio, E.; Papa, E.; Roy, P.P.; Gramatica P. QSAR prediction of aquatic toxicity of triazoles and benzo-triazoles Conferentia Chemometrica 2011, Sümeg, Hungary, September 18-21, 2011
Roy, P.P.; Kovarich, S.; Papa, E.; Gramatica, P. QSAR model reproducibility and applicability: a case study of hydroxyl radical reaction rate constants model Conferentia Chemometrica 2011, Sümeg, Hungary, September 18-21, 2011
Sahlin, U.; Nina Jeliazkova, N.; Aldenberg, T.; Stalring, J.; Öberg, T. Predictive uncertainty by analogy – does it make sense? OpenTox InterAction Meeting, Munich, Germany, August 9-12, 2011
Brandmaier, S.; Sahlin, U.; Tetko, I.V.; Öberg, T. Stepwise D-Optimal design based on latent variables OpenTox InterAction Meeting, Munich, Germany, August 9-12, 2011
Brandmaier, S.; Abdelaziz, A.; Sahlin, U.; Öberg, T.; Tetko, I.V. Stepwise D-Optimal design based on latent variables SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, presentation by Stefan Brandmaier, download poster
Brandmaier, S.; Srivastava, V.; Tetko, I.V.; Körner, R.; Teetz, W.; Novotarskyi, S.; Pandey, A.; Sushko, I. MOPAC@home - a structural database for small chemical compounds SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, presentation by Stefan Brandmaier, download poster
Tomas Öberg, T; Iqbal, M. S. Uncertainty in fugacity-based multimedia modeling: probabilistic and non-probabilistic methods SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, download poster
Sahlin, U; Bhhatarai, B; Papa, E.; Öberg, T.; Gramatica, P. A QSAR-based compound prioritization for lab-testing for chemical safety assessment SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, download poster
Kovarich, S.; Bhhatarai, B,; Papa, E.; Rahmberg, M.; Nilsson, S.; Liu, T.; Öberg, T.; Jeliazkova, N.; Kochev, O.; Teetz, W.; Brandmaier, S.; Tetko, I.V.; Gramatica, P. QSAR and QSPR models for emerging pollutants: WP3 activities within the FP7 European Project CADASTER SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, presentation by Simona Kovarich, download poster
Chirico, N.; Papa, E.; Gramatica, P. On the agreement of external validation parameters for linear regression QSAR models SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, presentation by Paola Gramatica, download poster
Bhhatarai, B,; Gramatica, P. Physico-chemical property prediction of emerging pollutants: PFC and (B)TAZ for environmental distributionSETAC Europe annual meeting, Milan, Italy May 15-19, 2011, download poster
Roy, P. P.; Kovarich, S.; Papa, E.; Gramatica, P. Exploring the QSARs for OH Tropospheric Degradation of VOCs using freely available online descriptors SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, presentation by Partha Pratim Roy, download poster
Peijnenburg, W.; Ding, G. Toxicity of poly- and perfluorinated compounds to lettuce (Lactuca sativa) and green algae (Pseudokirchneriella subcapitata) SETAC Europe annual meeting, Milan, Italy May 15-19, 2011, presentation by Willie Peijnenburg, download poster
Brandmaier, S.; Abdelaziz, A.; Sahlin, U.; Öberg, T.; Tetko, I.V. Stepwise D-Optimal design based on latent variables interact 2011 Munich, Munich, Germany, April 7th, 2011, download poster
2010
Talks
Tetko, I.V. Introduction to Chemoinformatics AACIMP 2010 Summer School, Kiev, Ukraine, 2010
Bhhatarai, B.; Gramatica, P. Rodent Toxicity Studies on Perfluorinated Chemicals for REACH 18th European Symposium on QSARs (EuroQSAR2010), Rhodes, Greece September 19-24, 2010, presentation by Paola Gramatica
Teetz W., Brandmaier S., Pandey A., Tetko I. Modeling of physicochemical properties for perfluorinated chemicals using a data integration approach 2nd international workshop on new developments of fluorinated surfactants. Idstein, Germany, June 17-19, 2010, download presentation
Gramatica, P.; Bhhatarai, B.; Kovarich, S.; Papa, E. QSAR prediction of physico-chemical properties and biological activities of emerging pollutants: brominated flame retardants and perfluorinated-chemicals Sixth Indo-US Workshop on Mathematical Chemistry, Kolkata, India 8-10 January, 2010, download presentation.
Posters
Bhhatarai, B.; Teetz, W.; Öberg, T.; Liu, T.; Jeliazkova, N.; Kochev, N.; Pukalov, O.; Tetko, I.V.; Gramatica, P. QSPR Models for Predictions and Data Quality assurances: Melting Poin and Boiling Point of Perfluorinated Chemicals 18th European Symposium on QSARs (EuroQSAR2010), Rhodes, Greece September 19-24, 2010, presentation by Paola Gramatica, download poster
Papa, E.; Kovarich, S.; Gramatica, P. CADASTER Models for Brominated Flame Retardants 18th European Symposium on QSARs (EuroQSAR2010), Rhodes, Greece September 19-24, 2010, download poster
Sahlin, U.; Filipsson, M.; Öberg, T. On the characterization of variability and uncertainty from QSARs for probabilistic environmental risk assessment within REACH 18th European Symposium on QSARs (EuroQSAR2010), Rhodes, Greece September 19-24, 2010
Bhhatarai B.; Teetz W.; Öberg T.; Liu T.; Jeliazkova N.; Kochev N.; Pukalov O.; Tetko I.; Gramatica P. SPR Models for Predictions and Data Quality Assurances: Melting Point and Boiling Point of Perfluorinated Chemicals 2nd international workshop on new developments of fluorinated surfactants. Idstein, Germany, June 17-19, 2010, presentation by Wolfram Teetz, download poster
Kovarich, S.; Gramatica, P.; Papa, E. QSAR models for the prediction of endocrine disruption potencies of brominated flame retardants: a classification approach 14th International Workshop on QSAR in Environmental and Health Sciences, Montreal, Canada, May 24-28, 2010, presentation by Paola Gramatica, download poster
Bhhatarai, B.; Gramatica P. Oral LD50 Toxicity Modeling of Per- and Polyfluorinated Chemicals on Rat and Mouse 14th International Workshop on QSAR in Environmental and Health Sciences, Montreal, Canada, May 24-28, 2010, presentation by Paola Gramatica, download poster
Kovarich, S.; Gramatica, P.; Papa, E. QSAR prediction of the Endocrine Activity of perfluorinated compounds SETAC-Europe 2010 - 20th Annual Meeting SETAC-Europe, Seville, Spain May 23-27, 2010, download poster
Kovarich, S.; Gramatica, P.; Papa, E. Classification QSAR Models for the prediction of endocrine disruption potencies of brominated flame retardants SETAC-Europe 2010 - 20th Annual Meeting SETAC-Europe, Seville, Spain May 23-27, 2010, download poster
2009
Talks
Papa, E.; Kovarich, S.; Gramatica, P. QSPR prediction of physico-chemical properties and endocrine disrupting activity of brominated flame retardants SETAC 2009 , New Orleans, Louisiana (USA) 19-23 November; 2009 by Paola Gramatica, download presentation
Tetko, I.V. In Silico Prediction of ADMET properties with confidence: potential to speed-up drug discovery 1st Turkish-Russian Joint meeting on Organic and Medicinal Chemistry, Antalya, Turkey, October 14-17, 2009, download presentation
Tetko, I.V. In Silico Prediction of ADMET properties with confidence: potential to speed-up drug discovery Conferentia Chemometrica 2009, Sio`fok, Hungary, September 27-30, 2009, download presentation
Bhhatarai, B.; Gramatica, P. QSPR Studies for Predicting Physico-chemical Properties of Perfluorinated Compounds Conferentia Chemometrica 2009, Sio`fok, Hungary, September 27-30, 2009, download presentation
Tetko, I. In Silico Prediction of Toxicology - One Can't Embrace Unembraceable Marcus Evans Predictive Toxicology 2009, Praga, Czech Republic, September 2-4, 2009, download presentation
Poda G.; Ostermann C.; Mannhold R.; McDonald J.; Tetko I.V. Large Scale Evaluation of log P Prediction Methods: Local Corrections Compensate Insufficient Accuracy and Eliminate the Need of Testing Every Other Compound ACS Spring National Meeting, Praga, Czech Republic August 16-20, 2009 by Igor V. Tetko, download presentation
Peijnenburg, W. Chemical Similarity 4th Summer School AACIMP 2009, Kiev, Ukraine, August 10-13, 2009, download presentation
Tetko, I.V. Introduction to Chemoinformatics 4th Summer School AACIMP 2009, Kiev, Ukraine, August 10-13, 2009, download presentation
Bhhatarai, B.; Gramatica, P.; Luini, M.; Papa, E. QSAR modelling of toxicity endpoints of emerging pollutants: Fragrances and Perfluorinated compounds CMTPI-2009 - Fifth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Istanbul, Turkey, July 4-8, 2009 by Paola Gramatica, download presentation
Jeliazkova N., Jeliazkov V. Hierarchical Multi-label Classification of ToxCast Datasets ToxCast™ Data Analysis Summit, EPA Campus, Research Triangle Park NC, USA, May 14-15, 2009, download presentation
Posters
Öberg, T. Treatment of uncertainty from QSAR models in risk assessment Annual Meeting of the Society for Risk Analysis, Baltimore, Maryland, United States December 6-9, 2009
Bhhatarai, B.; Gramatica, P. Perfluoro Toxicity (LC50 inhalation) in Rattus and Mus species using QSAR SETAC 2009 , New Orleans, Louisiana (USA) 19-23 November, 2009, presentation by Paola Gramatica, download poster
Öberg, T.; Liu, T. Updating existing QSAR models - selection and weighting of new data 5th German Conference on Chemoinformatics, Goslar, Germany, November 8-10, 2009
Papa, E.; Kovarich, S.; Gramatica, P. QSAR modelling of the endocrine disrupting activity of Brominated Flame Retardants (BFRs)CMTPI-2009 - Fifth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, 4-8 July Istanbul, Turkey, presentation by Paola Gramatica, download poster
Bhhatarai B.; Papa E.; Gramatica P. QSAR studies on Mouse Inhalation LC50 data of perfluoro- compounds ICCE 2009 - 12th EuCheMS International Conference on Chemistry & the Environment, Stockholm, Sweden, 14-17 June 2009, download poster
Papa E.; Luini M.; Gramatica P. Chemometrical approaches for the characterization of the environmental behaviour of fragrances SETAC-Europe 2009 - 19th Annual Meeting SETAC-Europe, Göteborg, Sweden, 31 May – 4 June 2009, download poster
Papa, E.; Kovarich, S.; Gramatica, P. QSAR modelling of the endocrine disrupting activity of Brominated Flame Retardants (BFRs) SETAC-Europe 2009 - 19th Annual Meeting SETAC-Europe, Göteborg, Sweden, 31 May – 4 June, 2009, download poster
2008
Talks
Tetko, I.V.; Sushko, I.; Pandey, A. K.; Zhu, H.; Tropsha, A.; Papa, E.; Oberg, T.; Todeschini, R.; Fourches, D.; Varnek, A. Critical assessment of QSAR models to predict environmental toxicity against T. pyriformis: Applicability domain and overfitting by variable selection International Symposium on Green Chemistry for Environment and Health, Neuherberg, Germany, October 13-16; 2008; oral report, download oral report
Papa, E.; Kovarich, S., Gramatica, P. QSPR prediction of physico-chemical properties and degradation of PBDEs QSAR 2008 - The 13th International Workshop on QSARs in the Environmental Sciences, Syracuse, New York, USA, June 8-12; 2008 by Paola Gramatica, download presentation
Tetko, I.V.; Sushko, I.; Pandey, A. K.; Zhu, H.; Tropsha, A.; Papa, E.; Oberg, T.; Todeschini, R.; Fourches, D.; Varnek, A. Critical assessment of QSAR models to predict environmental toxicity against T. pyriformis: Applicability domain and overfitting by variable selection The 13th International Workshop on QSARs in the Environmental Sciences, Syracuse, New York, USA, June 8-12; 2008; oral report, download oral report
Posters
Peijnenburg, W. J. G. M.; Durjava, M.; Gramatica, P.; Furusjo, E.; Oberg, T.; Jeliazkova, N.; Huijbregts, M. A. J.; Comber, M.; Tetko, I.V. CAse studies on the Development and Application of in-Silico Techniques for Environmental hazard (CADASTER) International Symposium on Green Chemistry for Environment and Health, Neuherberg, Germany, October 13-16, 2008, presentation by Igor V. Tetko, download poster
Peijnenburg, W. J. G. M.; Durjava, M.; Gramatica, P.; Furusjo, E.; Oberg, T.; Jeliazkova, N.; Huijbregts, M. A. J.; Comber, M.; Tetko, I.V. CAse studies on the Development and Application of in-Silico Techniques for Environmental hazard (CADASTER) 17th European Symposium on QSAR in 'omics' and Systems Biology, Uppsala, Sweden, September 21-26, 2008, presentation by Paola Gramatica, download poster
Papa, E.; Kovarich, S.; Gramatica, P. QSPR prediction of physico-chemical properties and endocrine disrupting activity of brominated flame retardants Euro-QSAR 2008 - 17th European Symposium on Quantitative Structure-Activity Relationships & Omics Technologies and Systems Biology, Uppsala, Sweden, 21-26 September, 2008, download poster presented by Paola Gramatica
Peijnenburg, W. J. G. M.; Durjava, M.; Gramatica, P.; Furusjo, E.; Oberg, T.; Jeliazkova, N.; Huijbregts, M. A. J.; Comber, M.; Tetko, I.V. CAse studies on the Development and Application of in-Silico Techniques for Environmental hazard (CADASTER) Fluorinated surfactants: new developments, Idstein, Germany, June 26-28, 2008, presentation by Igor V. Tetko, download poster
Papa, E.; Kovarich, S.; Gramatica, P. QSAR prediction of endocrine disruption potencies of brominated flame retardants QSAR 2008 - The 13th International Workshop on QSARs in the Environmental Sciences, Syracuse, New York, USA, June 8-12, 2008, presentation by Paola Gramatica, download poster
Peijnenburg, W. J. G. M.; Durjava, M.; Gramatica, P.; Furusjo, E.; Oberg, T.; Jeliazkova, N.; Huijbregts, M. A. J.; Comber, M.; Tetko, I.V. CAse studies on the Development and Application of in-Silico Techniques for Environmental hazard (CADASTER) The 13th International Workshop on QSARs in the Environmental Sciences, Syracuse, New York, USA, June 8-12, 2008, presentation by Igor V. Tetko, download poster
Papa, E.; Kovarich, S.; Gramatica, P. QSAR prediction of endocrine disruption potencies of brominated flame retardants SETAC-Europe 2008 - 18th Annual Meeting SETAC-Europe, Varsaw, Poland, 25-29 May, 2008, download poster