 PARENT SESSION
1F - QSAR
Poster Hall
8:30 AM - Tuesday, 29 April 2003
Chair: Schüürmann, G.1, 1
Co-chair: Verhaar, H.J.M.2, Cronin, M.3, 2 3
| TUP/39 Comparative QSAR for Bacterial Toxicity. Lessigiarska, Iglika1, Dearden, John2, Netzeva, Tatiana2, Worth, Andrew1, Cronin, Mark2, 1 European Chemicals Bureau, Ispra, VA, Italy2 Liverpool John Moores University, Liverpool, Merseyside, England |
 FULL ABSTRACT | TUP/40 Prediction of Chemical Safety with Neural Network. Tanabe, Kazutoshi1, Ohmori, Norihito1, Ono, Shuichiro1, Suzuki, Takahiro2, Matsumoto, Takatoshi3, Uesaka, Hiroyuki4, 1 Chiba Institute of Technology, Narashino, Chiba, Japan2 Toyo University, Bunkyo-ku, Tokyo, Japan3 Tohoku University, Sendai, Miyagi, Japan4 Toyama University of International Studies, Ohyama-cho, Toyama, Japan |
FULL ABSTRACT | TUP/41 Intramolecular Hydrogen Bonding - Electrotopological Indices vs. 3D Geometries for 661 Antibacterials and Non-Antibacterials. Aptula, Aynur1, Kühne, Ralph1, Ebert, Ralf-Uwe1, Netzeva, Tatiana2, Cronin, Mark2, Schüürmann, Gerrit1, 1 Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Leipzig, Germany2 School of Pharmacy and Chemistry, Liverpool John Moores University, Liverpool, England |
FULL ABSTRACT | TUP/42 Computational Prediction Models for Aquatic Toxicity. Netzeva, Tatiana1, Benfenati, Emilio2, Lo Piparo, Elena2, Gini, Giuseppina3, Schultz, Terry4, Cronin, Mark 1, 1 Liverpool John Moores University, Liverpool, Merseyside, England2 Istituto di Ricerche Farmacologiche “Mario Negri”, Milan, Milan, Italy3 Politecnico di Milano, Milan, Milan, Italy4 The University of Tennessee, Knoxville, TN, USA |
FULL ABSTRACT | TUP/43 Selection of Training and Test Sets for Aquatic Toxicity QSARs. Netzeva, Tatiana1, Schultz, Terry2, Cronin, Mark1, 1 Liverpool John Moores University, Liverpool, Merseyside, England2 The University of Tennessee, Knoxville, TN, USA |
FULL ABSTRACT | TUP/44 Impact of Variable Selection on QSARs for the Toxicity of Phenols to Tetrahymena pyriformis. Netzeva, Tatiana1, Aptula, Aynur 2, Novič, Mariana3, Schultz, Terry4, Schüürmann, Gerrit2, Tropsha, Alexander5, Xiao, Y5, Cronin, Mark1, 1 Liverpool John Moores University, Liverpool, Merseyside, England2 UFZ Centre for Environmental Research, Leipzig, Leipzig-Halle, Germany3 National Institute of Chemistry, Ljubljana, Ljubljana, Slovenia4 The University of Tennessee, Knoxville, TN, USA5 University of North Carolina, Chapel Hill, NC, USA |
FULL ABSTRACT | TUP/45 Prediction of acute toxicity in fathead minnow based on different QSAR approaches. Colombo, Andrea1, Fattore, Elena 1, Piclin, Nadège1, 2, Roncaglioni, Alessandra1, Benfenati, Emilio1, 1 Istituto di Ricerche Farmacologiche, Milan, Italy2 Biochemics Consulting, Orléans, France |
FULL ABSTRACT | TUP/46 A QSAR for the Photoinduced Toxicity of PAHs to Lemna gibba is Predictive for Daphnia magna. Lampi, Mark1, Huang, Xiao-Dong1, El-Alawi, Yousef1, Dixon, D.1, Greenberg, Bruce1, 1 University of Waterloo, Waterloo, Ontario, Canada |
FULL ABSTRACT | TUP/47 QSAR Prediction of Aquatic Toxicity of Esters. Gramatica, Paola1, Battaini, Francesca1, Papa, Ester1, 1 QSAR and Environmental Chemistry Research Unit - University of Insubria, Varese, VA, Italy |
FULL ABSTRACT | TUP/48 QSAR Prediction of Physico-Chemical Properties of Esters. Gramatica, Paola1, Battaini, Francesca1, Papa, Ester1, 1 QSAR and Environmental Chemistry Research Unit - University of Insubria, Varese, VA, Italy |
FULL ABSTRACT | TUP/49 Chemometric methodologies for the modelling of heterogeneous chemical toxicity: dataset representativity as the absolute essential. Gramatica, Paola1, Consonni, Viviana2, Pavan, Manuela2, Pilutti, Pamela1, Papa, Ester1, 1 QSAR and Enviromental Chem istry Research Unit-DBSF-University of Insubria, Varese, Lombardia, Italy2 Milano Chemometrics and QSAR Research Group-DISAT-Milano Bicocca University, Milano, Lombardia, Italy |
FULL ABSTRACT | TUP/50 Identification of the structural requirements for mutagencitiy: I. Incorporating molecular flexibility and metabolic activation of chemicals. Mekenyan, Ovanes1, Serafimova, Rossitsa1, Thompson, Ed2, Dimitrov, Sabcho1, Kotov, Stefan1, Dimitrova, Nadezhda1, Walker, John3, 1 Laboratory of Mathematical Chemistry, University “Prof. As. Zlatarov”, Bourgas, Bulgaria, Bulgaria2 Human & Environ. Safety, The Procter & Gamble Company, MVL, Cincinnati, OH 45239-8707, USA3 USEPA TSCA Interagency Testing Committee, 401 M Street, SW, Washington, DC 20460, USA |
FULL ABSTRACT | TUP/51 Identification of the structural requirements for mutagencitiy: II. Discriminating electrophilic and frameshift mechanisms of mutagenicity. Mekenyan, Ovanes1, Serafimova, Rossitsa1, Thompson, Ed2, 1 Laboratory of Mathematical Chemistry, University “Prof. As. Zlatarov”, Bourgas, Bulgaria, Bulgaria2 Human & Environ. Safety, The Procter & Gamble Company, MVL, Cincinnati, OH 45239-8707 |
FULL ABSTRACT | TUP/52 Automated building of metabolic simulators. Mekenyan, Ovanes1, Pavlov, Todor1, Dimitrov, Sabcho1, Veith, Gilman2, 1 Laboratory of Mathematical Chemistry, University “Prof. As. Zlatarov”, Bourgas, Bulgaria, Bulgaria2 U.S.EPA, Mid-Continent Ecology Division, 6201 Congdon Blvd, Duluth, MN 55804, USA |
FULL ABSTRACT | TUP/53 Iterative process of QSAR building and strategic testing: Predicting ER Binding Affinity. Mekenyan, Ovanes1, Nedyalkova, Zoya1, Todorov, Milene1, Aladjov, Hristo2, Atanasov, Zhulian1, Schmieder, Patricia3, Veith, Gilman3, 1 Laboratory of Mathematical Chemistry, University “Prof. As. Zlatarov”, Bourgas, Bulgaria, Bulgaria2 Center For Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria, Bulgaria3 U.S.EPA, Mid-Continent Ecology Division, 6201 Congdon Blvd, Duluth, MN 55804, USA |
FULL ABSTRACT | TUP/54 3D-Databasing of Existing Chemicals in Regulatory Agencies of North America and Europe. Mekenyan, Ovanes1, Kamenska, Verginia1, Stoyanova, Galya1, Grancharov, Vanio1, Temelkov, Stanislav1, Niemela, Jay2, Wedebye, Eva Bay2, 1 Laboratory of Mathematical Chemistry, University “Prof. As. Zlatarov”, Bourgas, Bulgaria, Bulgaria2 Chemicals Division, Ministry of Environment and Energy, Danish Environmental Protection Agency, Strandgade 29, Copenhagen K, DK-1401, Denmark |
FULL ABSTRACT | TUP/55 Influence of bioavailability and uncertainty on ranking of hazard and QSARs for toxicity towards terrestrial organisms. Thomsen, Marianne1, Borgen Sørensen, Peter1, Fauser, Patrik1, Scott-Fordsmand, Janeck2, 1 National Environmental Research Institute, Department of Policy Analysis, DK-4000, Roskilde, Denmark2 National Environmental Research Institute, Department of Terrestrial Ecology, DK-4000, Roskilde, Denmark |
FULL ABSTRACT | TUP/56 Identification of PBT profile of chemicals accounting for their metabolism. Mekenyan, Ovanes1, Pavlov, Todor1, Dimitrov, Sabcho1, Veith, Gilman2, 1 Laboratory of Mathematical Chemistry, University “Prof. As. Zlatarov”, Bourgas, Bulgaria, Bulgaria2 U.S.EPA, Mid-Continent Ecology Division, 6201 Congdon Blvd, Duluth, MN 55804, USA |
FULL ABSTRACT | TUP/57 Bacterial Biosensors for Mode of Toxic Action Classification and as Tool in Hazard Assessment. Harder, Angela1, 2, Landini, Paolo1, Tobler, Nicole, Schwarzenbach, Rene1, 2, 3, Escher, Beate1, 1 EAWAG Swiss Federal Institute for Environmental Science and Technology, Duebendorf, Switzerland2 ETH Swiss Federal Institute of Technology, Safety and Environmental Technology Group, Zuerich, Switzerland3 ETH Swiss Federal Institute of Technology, Environmental Organic Chemistry, Zuerich, Switzerland |
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