Research Papers
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.
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.
Conference Presentations
2010
Teetz W., Institute of Bioinformatics and Systems Biology, Helmholtz Zentrum München - German Research Center for Environmental Health
Modeling of physicochemical properties for perfluorinated chemicals using a data integration approach 2nd international workshop on new developments of fluorinated surfactants. Idstein, Germany, Jun 19, 2010. Oral presentation
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, poster by Simona Kovarich.
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, poster by Simona Kovarich.
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, poster by Paola Gramatica.
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, poster by Paola Gramatica.
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 by Paola Gramatica, download presentation.
2009
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.
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 by Paola Gramatica, download poster.
Bhhatarai, B.; Gramatica, P. QSPR Studies for Predicting Physico-chemical Properties of Perfluorinated Compounds, Conferentia Chemometrica 2009, Sio`fok, Hungary, September 27-30; 2009 by Barun Bhhatarai, 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.
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, , poster, download poster by Barun Bhhatarai.
Papa, E.; Kovarich, S.; Gramatica, P. QSAR modelling of the endocrine disrupting activity of Brominated Flame Retardants (BFRs), poster, download poster.
presented at:
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, poster, download poster by Ester Papa
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; platform presentation, download presentation.
2008
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 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, poster, 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), poster, download poster
presented at:
- Fluorinated surfactants: new developments, Idstein, Germany, June 26-28; 2008 by Igor Tetko
- International Symposium on Green Chemistry for Environment and Health, Neuherberg, Germany, October 13-16; 2008 by Igor Tetko
- International Symposium on Green Chemistry for Environment and Health, Neuherberg, Germany, October 13-16; 2008 by Igor Tetko
- 17th European Symposium on QSAR in 'omics' and Systems Biology, Uppsala, Sweden, September 21-26; 2008 by Paola Gramatica
- The 13th International Workshop on QSARs in the Environmental Sciences, Syracuse, New York, USA, June 8-12; 2008 by Igor Tetko
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.
Papa, E.; Kovarich, S.; Gramatica, P. QSAR prediction of endocrine disruption potencies of brominated flame retardants, poster, download poster.
presented at:
Deliverables
Durjava, M.; Peijnenburg, W.; Gramatica, P. Overview of data on physicochemical properties, fate and environmental effects of chemicals within the four classes of chemicals selected, Deliverable 2.1.
Durjava, M.; Peijnenburg, W.; Gramatica, P. Overview of (Q)SAR models and their specific features for assessing fate and effects, Deliverable 2.2.
Overview of non-testing approaches available for implementation in REACH, Deliverable 2.3.
Gramatica, P.; Peijnenburg, W. Chemical Structures and Molecular Descriptors Database, Deliverable 3.1 to EU.
Gramatica, P.; Peijnenburg, W. Evaluation of existing QSARs according to OECD principles, Deliverable 3.2.
