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Application of the Activity Framework for Assessing Aquatic Ecotoxicology Data for Organic Chemicals
Paul C Thomas · James Dawick · Mark A Lampi · Philippe Lemaire · Shaun Presow · Roger van Egmond · Jon A Arnot · Donald Mackay · Philipp Mayer · Malyka Galay Burgos ·
ECHA dissemination database
European Chemicals Agency
Quantitative Structure-Activity Relationships Project [(Q)SARs]

OECD
Guidance document on aquatic toxicity testing of difficult substances and mixtures

OECD Series on Testing and Assessment no. 23
Best Practices for QSAR Model Development, Validation, and Exploitation.

Tropsha A (2010)
Molecular Informatics 29, 476-488
The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR Mode

Tropsha A, Gramatica P, Gombar VK (2003)
QSAR & Comb. Sci. 22, 69–77
Comparison of Different Approaches to Define the Applicability Domain of QSAR Models.

Sahigara F, Mansouri K, Ballabio D, Mauri A, Consonni V, Todeschini R (2012)
Molecules 17, 4791-4810
Defining a novel k nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions.

Sahigara F, Ballabio D, Todeschini R, Consonni V (2013)
Journal of Cheminformatics 5, 27
The physicochemical basis of QSARs for baseline toxicity

Mackay D, Arnot JA, Petkova EP, Wallace KB, Call DJ, Brooke LT, Veith GD (2009)
SAR QSAR Environ Res. 20 (3-4), 393-414
Model validation in aquatic toxicity testing: implications for regulatory practice

McCarty LS (2012)
Regul Toxicol Pharmacol. 63 (3), 353-362
Classifying environmental pollutants. 1. Structure-activity relationships for prediction of aquatic toxicity.

Verhaar HJM, van Leeuwen CJ and Hermens JLM (1992)
Chemosphere 25, 471-491
Classifying environmental pollutants: Part 3. External validation of the classification system

Verhaar HJM, Solbe J, Speksnijder J, van Leeuwen CJ and Hermens JLM (2000)
Chemosphere 40, 875-883
The use of chemical potentials as indices of toxicity

Ferguson J (1939)
Proc. R. Soc. Lond. B. 127, 387-404
A systematic approach for evaluating the quality of experimental toxicological and ecotoxicological data

Klimisch HJ, Andreae M, Tillmann U (1997)
Regul Toxicol Pharmacol. 25 (1), 1-5
Can highly hydrophobic organic substances cause aquatic baseline toxicity and can they contribute to mixture toxicity?

Mayer P, Reichenberg F (2006)
Environ Toxicol Chem. 25 (10), 2639-2644
Prediction of aqueous solubility of organic compounds by the general solubility equation (GSE)

Ran Y, Jain N, Yalkowsky SH
J Chem Inf Comput Sci. 41 (5), 1208-1217
On the Reliability of Calculated Log P-values: Rekker, Hansch/Leo and Suzuki Approach

Rekker RF, ter Laak AM, Mannhold R (1993)
Quant Struct-Act Relat 12,152-157
How not to develop a quantitative structure-activity or structure-property relationship (QSAR/QSPR)

Dearden JC, Cronin MT, Kaiser KL (2009)
SAR QSAR Environ Res. 20 (3-4), 241-266
QSPR study of Setschenow constants of organic compounds using MLR, ANN, and SVM analyses

Xu J, Wang L, Wang L, Shen X, Xu W (2011)
J Comput Chem. 2011, 32 (15), 3241-3252
Comparative study of QSAR/QSPR correlations using support vector machines, radial basis function neural networks, and multiple l

Yao XJ, Panaye A, Doucet JP, Zhang RS, Chen HF, Liu MC, Hu ZD, Fan BT (2004)
J Chem Inf Comput Sci. 44 (4), 1257-1266
The log KOW Controversy

Renner (2002)
Environ. Sci. Technol. 36 (21), 410A-413A
Activity-Based Relationships for Aquatic Ecotoxicology Data: Use of the Activity Approach to Strengthen MoA Predictions

Technical Report no.120
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December 2018
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