Experimental and Theoretical Studies in the EU FP7 Marie Curie Initial Training Network Project,Environmental ChemOinformatics (ECO)

Cassotti M. , Ballabio D. , Consonni V. , Mauri A. , Tetko I.V. & Todeschini R. (2013). Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN method. ATLA 42, 31–41.

Brandmaier S. , Peijnenburg W. , Durjava M.K. , Kolar B. , Gramatica P. , Papa E. , Bhhatarai B. , Kovarich S. , Cassani S. , Roy P.P. , 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. & Tetko I.V. (2013). The QSPR-THESAURUS: The online platform of the CADASTER project. ATLA 42, 13–24.

Ehret J. , Vijver M. & Peijnenberg W. (2013). The application of QSAR approaches. ATLA 42, 43–50.

Kustov L. , Tiras K. , Al-Abed S. , Golovina N. & Ananyan M. (2013). Estimation of the toxicity of silver nanoparticles by using planarian flatworms. ATLA 42, 51–58.

Pirovano A. , Huijbregts M.A.J. , Ragas A.M.J. , Veltman K. & Hendriks A.J. (2013) Mechanistically-based QSARs to describe metabolic constants in mammals. ATLA 42, 59–69.

Rathore R. & Schramm K.W. (2013). Ethoxyresorufin-O-deethylase (EROD) activity modulation of 2,3,7,8-tetrachlorodibenzo-p-dioxin and 3,3′,4,4′,5-pentachlorobiphenyl (PCB 126) in the presence of aqueous suspensions of nano-C60. ATLA 42, 71–80.

Gramatica P. (2007). Principles of QSAR models validation: Internal and external. QSAR & Combinatorial Science 26, 694–701.

OECD (2004). OECD Principles for the Validation, for Regulatory Purposes, of (Quantitative) Structure–Activity Relationship Models, 2pp. Paris, France: Organisation for Economic Co-operation and Development.

da Silva Soares G.C. , de Morais e Silva L. , de A. Farias C.H. , Scotti L. & Scotti M.T. (2013). Quantitative structure–sorption relationships of pesticides used in the sugarcane industry in the northern coastal area of Paraíba state, Brazil. ATLA 42, 81–90.

Brandmaier S. , Novotarskyi S. , Sushko I. & Tetko I.V. (2013). From descriptors to predicted properties: Experimental design by using applicability domain estimation. ATLA 41, 33–47.

Brandmaier S. , Sahlin U. , Tetko I.V. & Öberg T. (2012). PLS-optimal: A stepwise D-optimal design based on latent variables. Journal of Chemical Information & Modeling 52, 975–983.

Netzeva T.I. , Worth A. , Aldenberg T. , Benigni R. , Cronin M.T. , Gramatica P. , Jaworska J.S. , Kahn S. , Klopman G. , Marchant C.A. , Myatt G. , Nikolova-Jeliazkova N. , Patlewicz G.Y. , Perkins R. , Roberts D. , Schultz T. , Stanton D.W. , van de Sandt J.J. , 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.

Tetko I.V. , Bruneau P. , Mewes H.W. , Rohrer D.C. & Poda G.I. (2006). Can we estimate the accuracy of ADME-Tox predictions? Drug Discovery Today 11, 700–707.

Tetko I.V. , Sushko I. , Pandey A.K. , Zhu H. , Tropsha A. , Papa E. , Öberg T. , Todeschini R. , Fourches D. & Varnek A. (2008). Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: Focusing on applicability domain and overfitting by variable selection. Journal of Chemical Information & Modeling 48, 1733–1746.

den Hollander H.A. & Van de Meent D. (2004). SimpleBox 3.0: A Multimedia Mass Balance Model for Evaluating the Environmental Fate of Chemicals. RIVM Report 601200003. Bilthoven, The Netherlands: RIVM, National Institute of Public Health and the Environment.

Aldenberg T. & Rorije E. (2013). Species Sensitivity Distribution estimation from uncertain (QSAR-based) effects data. ATLA 41, 19–31.

Tetko I.V. , Sopasakis P. , Kunwar P. , Brandmaier S. , Novoratskyi S. , Charochkina L. , Prokopenko V. & Peijnenburg W.J. (2013). Prioritisation of polybrominated diphenyl ethers (PBDEs) by using the QSPR-THESAURUS web tool. ATLA 41, 127–135.

Pirovano A. , Huijbregts M.A. , Ragas A.M. & Hendriks A.J. (2012). Compound lipophilicity as a descriptor to predict binding affinity (1/K(m)) in mammals. Environmental Science & Technology 46, 5168–5174.

Shaw S.Y. , Westly E.C. , Pittet M.J. , Subramanian A. , Schreiber S.L. & Weissleder R. (2008). Perturbational profiling of nanomaterial biologic activity. Proceedings of the National Academy of Sciences of the USA 105, 7387–7392.

Fourches D. , Pu D. , Tassa C. , Weissleder R. , Shaw S.Y. , Mumper R.J. & Tropsha A. (2010). Quantitative nanostructure–activity relationship modeling. ACS Nano 4, 5703–5712.

Whyte J.J. , Jung R.E. , Schmitt C.J. & Tillitt D.E. (2000). Ethoxyresorufin-O-deethylase (EROD) activity in fish as a biomarker of chemical exposure. Critical Reviews in Toxicology 30, 347–570.

de la Casa-Resino I. , Navas J.M. & Fernández-Cruz M.L. (2013). Chlorotriazines do not activate the aryl hydrocarbon receptor, the oestrogen receptor or the thyroid receptor in in vitro assays. ATLA 42, 25–30.