Contents of Volume 4 Suppl 1
CAESAR QSAR Models for REACH
Proceedings
from CAESAR Workshop on QSAR Models for REACH
Milan, Italy. 10-11 March 2009
The CAESAR project for in silico models for the REACH legislation
E. Benfenati
Chemistry Central Journal 2010, 4(Suppl 1):I1 (29 July 2010)
Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish
Lombardo A., Roncaglioni A., Boriani E., Milan C., Benfenati E.
Chemistry Central Journal 2010, 4(Suppl 1):S1 (29 July 2010)
An open source multistep model to predict mutagenicity from statistical analysis and relevant structural alerts
Ferrari T., Gini G.
Chemistry Central Journal 2010, 4(Suppl 1):S2 (29 July 2010)
New public QSAR model for carcinogenicity
Fjodorova N., Vračko M., Novič M., Roncaglioni A., Benfenati E.
Chemistry Central Journal 2010, 4(Suppl 1):S3 (29 July 2010)
CAESAR models for developmental toxicity
Cassano A., Manganaro A., Martin T., Young D., Piclin N., Pintore M., Bigoni D., Benfenati E.
Chemistry Central Journal 2010, 4(Suppl 1):S4 (29 July 2010)
Global QSAR models of skin sensitisers for regulatory purposes
Chaudhry Q., Piclin N., Cotterill J., Pintore M., Price N.R., Chrétien J.R., Roncaglioni A.
Chemistry Central Journal 2010, 4(Suppl 1):S5 (29 July 2010)
Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions
A.A. Toropov, A.P. Toropova, E. Benfenati
International Journal of Molecular Sciences, 2009, 10(7), pp. 3106 - 3127
Regulatory Assessment of Chemicals within OECD member Countries, EU and in Russia
N. Fjodorova, M. Novich, M. Vrachko, N. Kharchevnikova, Z. Zholdakova, O. Sinitsyna, E. Benfenati
Journal of Environmental Science and Health, Part C, 26(01), pp. 40 - 88
Directions in QSAR modelling for regulatory uses in OECD member countries, EU and in Russia
N. Fjodorova, M. Novich, M. Vrachko, V. Smirnov, N. Kharchevnikova, Z. Zholdakova, S. Novikov, N. Skvortsova, D. Filimonov, V. Poroikov, E. Benfenati
Journal of Environmental Science and Health, Part C, 26(02), pp. 201 - 236
Quantum Chemical Simulation of Cytochrome P450 Catalyzed Oxidation and Carcinogenic potency of Benzene Derivatives
P.N. D’yachkov, N.V. Kharchevnikova, Z.I. Zholdakova, N. Fjodorova, M. Novich, M. Vrachko.
IFMBE Proceedings Vol. 20, p.616-618
Predicting toxicity through computers: a changing world
E. Benfenati
Chemistry Central Journal, 2007 Dec 18;1:32 FREE DOWNLOAD
Chemisry and Industry Hail Caesar
N. Price
Chemistry & Industry, 2008, 15, 18-19
FREE DOWNLOAD
Consensus QSAR models: Do the benefits outweigh the complexity?
M. Hewitt, M. T. D. Cronin, J. C. Madden, P. H. Rowe, C. Johnson, A. Obi, S. J. Enoch
Journal Chemical Information and Modelling, 2007, 47, 1460-1468
An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis
S. J. Enoch, M. T. D. Cronin, T. W. Schultz, J. C. Madden
Chemosphere, 2008, 71, 1225–1232
Quantitative and mechanistic read across for predicting the skin sensitization potential of alkenes acting via Michael addition
S. J. Enoch, M. T. D. Cronin, T. W. Schultz, J. C. Madden
Chemical Research in Toxicology, 2008, 21, 513–520
Classification of chemicals according to mechanism of aquatic toxicity: An evaluation of the implementation of the Verhaar scheme in Toxtree
S. J. Enoch, M. Hewitt, M. T. D. Cronin, S. Azam, J. C. Madden
Chemosphere, 2008, 73, 243–248
Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach
S. J. Enoch, J. C. Madden and M. T. D. Cronin
SAR and QSAR in Environmental Research, 2008, 19, 555–578
QSAR of carcinogenicity and mutagenicity using codes of cycles in optimal SMILES-based descriptors
A. Chana, A.A. Toropov, A.P. Toropova, E. Benfenati
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QSAR models for organometallic compounds and salts
A.A. Toropov, A.P. Toropova, E. Benfenati
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The InChI-based optimal descriptors: QSAR modeling of toxicity of organometallic compounds
A.A. Toropov, A.P. Toropova, E. Benfenati
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Assessing the environmental and health risks of incinerators
Erica: a new index to compare and evaluate the overall impact E. Boriani, A. Mariani, D. Baderna, C. Moretti, E. Benfenati, A. Boxall
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PCDD/F levels in ambient air in the proximity of a municipal solid waste incinerator
A. Colombo, E. Benfenati, M. Lodi, R. Fanelli
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Assessment of QSAR models for fish toxicity based on mode of action
E. Benfenati, A. Roncaglioni, A. Lombardo
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QSAR modelling of mutagenicity: the applicability domain definition and the estimation of predictive ability
A.A. Toropov, A.P. Toropova, E. Benfenati
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QSAR model of toxicity towards E. coli bacteria for nanosized oxides by SMILES - based optimal descriptors
A.A. Toropov, A.P. Toropova, X-K. Hu, H-M. Hwang, B.F. Rasulev, T. Puzyn, E. Benfenati, D. Leszczynska, J. Leszczynski
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Uncertainty as a parameter to compare and integrate data of heterogeneous sources
E. Benfenati, E. Boriani, T. Vermeire, T. Aldemberg, A. Fernandez, A. Manganaro
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Optimisation of aquatic acute toxicity testing for regulatory purposes
Hrovat M., Lombardo A., Jeram S.
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Carcinogenicity QSARs models using non-cogeneric chemicals for regulatory purposes.
N. Fjodorova, M. Novich, M. Vrachko, M. Tushar
13th International Workshop on QSARs in the Environmental Sciences, June 2008, Syracuse - New York, USA
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A Comparison of Linear and Non-linear QSAR Modelling to Predict Toxicity of Phenols to Tetrahymena pyriformis
S. J. Enoch, T. W. Schultz, J. C. Madden and M. T. D. Cronin
International Conference on Analysis of Emerging Contaminants in the Environment, March 2007, York, UK
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Investigation of the Applicability Domain of QSARs to Predict the Ecotoxicity of Pharmaceuticals
J. C. Madden, M. Hewitt, S. Enoch, Y. Koleva and M. T. D. Cronin
EuroQSAR 2008 - 17th European Symposium on QSAR in "omics" and Systems biology, 21-26 September 2008, Uppsala, Sweden
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A Comparison of the Michael-Type Mechanism for Mutagenicity and Skin Sensitisation
S. J. Enoch, Y. Koleva, M. Hewitt, J. C. Madden, M. T. D. Cronin
SCARLET - Worskshop on carcinogenicity, 2-4 April 2008, Milan, Italy
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Identification of Reactive Compounds from Structure-Based Methods
S. J. Enoch, D. W. Roberts, J. C. Madden and M. T. D. Cronin
SETAC Europe 17th Annual Meeting, 20-24 May 2007, Porto, Portugal
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Testing the Verhaar Rules for Classifying Compounds According to Toxic Mode of Action
M. Hewitt, S. Azam, M. T. D. Cronin, and S. J. Enoch
SETAC Europe 17th Annual Meeting, 20-24 May 2007, Porto, Portugal
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Strategies for Intelligent Toxicity Testing: Integration of In Silico and Chemical Reactivity Information
J. C. Madden, S. J. Enoch, Y. K. Koleva and M. T. D. Cronin
The British Toxicological Society - BTS Autumn Meeting 2008, 8-9 September 2008 Liverpool, UK
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QSAR modelling of biological activity by descriptors calculated with Simplified Molecular Input Line Entry System (SMILES)
A. Chana, A.A. Toropov, A.P. Toropova, E. Benfenati, X.-K. Hu, H.-M. Hwang, B.F. Rasulev, T. Puzyn, J. Leszczynski
EPAA Annual Conference "Research into alternative approaches (3Rs) in regulatory testing: Are we on the right track?", 3 November 2008, Bruxelles, Belgium
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QSAR modelling of carcinogenicity based on local attributes of SMILES and special codes of cycles (global SMILES attributes
A. Chana, A.A. Toropov, A.P. Toropova, E. Benfenati
1st SETAC Europe Special Science Symposium - "Integrated Testing Strategies for REACH: From science to practical implementation", 23-24 October 2008, Bruxelles, Belgium
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Evaluation of a new QSAR model for bioconcentration factor in fish (BCF)
E. Benfenati, E. Boriani, A. Roncaglioni, A. Lombardo
1st SETAC Europe Special Science Symposium - "Integrated Testing Strategies for REACH: From science to practical implementation", 23-24 October 2008, Bruxelles, Belgium
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QSAR models for bioconcentration and fish toxicity for regulatory purposes
E. Benfenati, A. Lombardo, A. Roncaglioni, E. Boriani
EPAA Annual Conference "Research into alternative approaches (3Rs) in regulatory testing: Are we on the right track?", 3 November 2008, Bruxelles, Belgium
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A hybrid cost-optimized QSAR model for reproductive toxicity
F. Lemke, A. Roncaglioni, E. Benfenati
1st SETAC Europe Special Science Symposium - "Integrated Testing Strategies for REACH: From science to practical implementation", 23-24 October 2008, Bruxelles, Belgium
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Coupling carcinogenicity with mutagenicity models to improve its predictive power
R. Gonella Diaza, C. Porcelli, A. Roncaglioni, N. Piclin, M. Pintore, J. Chrètien, E. Benfenati
SCARLET - Worskshop on carcinogenicity, 2-4 April 2008, Milan, Italy
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A combined QSAR model for mutagenicity
T. Ferrari, G. Gini, A. Roncaglioni, E. Benfenati
1st SETAC Europe Special Science Symposium - "Integrated Testing Strategies for REACH: From science to practical implementation", 23-24 October 2008, Bruxelles, Belgium
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QSAR models for regulatory purposes from the experience of European Projects
E. Benfenati, E. Boriani, A. Chana, C. Porcelli, A. Roncaglioni
SETAC Europe 17th Annual Meeting, 20-24 May 2007, Porto, Portugal
The treatment of chemicals from dataset of rodent carcinogenicity as a first step in qsar modelling
N. Fjodorova, M. Novic, M. Vracko
15th International Symposium "Spectroscopy in Theory and Practice", 18-21 April 2007, Nova Gorica, Slovenia
QSAR modelling of carcinogenicity for regulatory use in Europe
N. Fjodorova, M. Novic, M. Vracko
4th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, 1-5 September 2007, Moscow, Russia
Does Increasing the Complexity of a QSAR Really Improve the Model?
S. J. Enoch, M. T. D. Cronin, T. W. Schultz, J. C. Madden
Presented at SETAC Europe 17th Annual Meeting, 20-24 May 2007, Porto, Portugal
Consensus QSAR Models for Environmental Toxicity and Fate Endpoints: Praises and Pitfalls
M. Hewitt, S. J. Enoch, C. L. Johnson, J. C. Madden, A. E. Obi, P. H. Rowe, V. J. Woodall, M. T. D. Cronin
POSTER presented at SETAC-UK 2006 Annual Meeting, Liverpool Hope University, 4-5 September 2006, Liverpool, UK