J. Arnot, W. Meylan, J. Tunkel, P. Howard, D. Mackay et al., A QUANTITATIVE STRUCTURE???ACTIVITY RELATIONSHIP FOR PREDICTING METABOLIC BIOTRANSFORMATION RATES FOR ORGANIC CHEMICALS IN FISH, Environmental Toxicology and Chemistry, vol.28, issue.6, pp.1168-1177, 2009.
DOI : 10.1897/08-289.S1

C. Chen, C. Ko, and P. Lee, TOXICITY OF SUBSTITUTED ANILINES TO PSEUDOKIRCHNERIELLA SUBCAPITATA AND QUANTITATIVE STRUCTURE???ACTIVITY RELATIONSHIP ANALYSIS FOR POLAR NARCOTICS, Environmental Toxicology and Chemistry, vol.26, issue.6, pp.1158-1164, 2007.
DOI : 10.1897/06-293R.1

D. De-roode, C. Hoekzema, S. De-vries-buitenweg, B. Van-de-waart, and J. Van-der-hoeven, QSARs in ecotoxicological risk assessment, Regulatory Toxicology and Pharmacology, vol.45, issue.1, pp.24-35, 2006.
DOI : 10.1016/j.yrtph.2006.01.012

N. Dom, D. Knapen, D. Benoot, I. Nobels, and R. Blust, Aquatic multi-species acute toxicity of (chlorinated) anilines: Experimental versus predicted data, Chemosphere, vol.81, issue.2, pp.177-186, 2010.
DOI : 10.1016/j.chemosphere.2010.06.059

P. Duchowicz and M. Ocsachoque, Quantitative Structure-Toxicity Models for Heterogeneous Aliphatic Compounds, QSAR & Combinatorial Science, vol.20, issue.3, pp.281-295, 2009.
DOI : 10.1002/qsar.200860057

A. Furuhama, T. Toidaa, N. Nishikawaa, Y. Aokia, Y. Yoshiokab et al., Development of an ecotoxicity QSAR model for the KAshinhou Tool for Ecotoxicity (KATE) system, March 2009 version, SAR and QSAR in Environmental Research, vol.21, issue.5-6, pp.403-413, 2009.
DOI : 10.1016/0045-6535(92)90280-5

A. Golbraikh and A. Tropsha, Beware of q2!, Journal of Molecular Graphics and Modelling, vol.20, issue.4, pp.269-276, 2002.
DOI : 10.1016/S1093-3263(01)00123-1

A. Henegar, E. Mombelli, P. Pandard, and A. Péry, What can be learnt from an ecotoxicity database in the framework of the REACh regulation?, Science of The Total Environment, vol.409, issue.3, pp.489-494, 2011.
DOI : 10.1016/j.scitotenv.2010.10.028

URL : https://hal.archives-ouvertes.fr/ineris-00963268

C. Hoekzema, A. Murk, B. Van-de-waart, J. Van-der-hoeven, and D. De-roode, ALTERNATIVE APPROACHES CAN GREATLY REDUCE THE NUMBER OF FISH USED FOR ACUTE TOXICITY TESTING, Environmental Toxicology and Chemistry, vol.25, issue.5, pp.1322-1325, 2006.
DOI : 10.1897/05-293R2.1

S. Hsieh, C. Hsu, D. Tsai, and C. Chen, QUANTITATIVE STRUCTURE???ACTIVITY RELATIONSHIPS FOR TOXICITY OF NONPOLAR NARCOTIC CHEMICALS TO PSEUDOKIRCHNERIELLA SUBCAPITATA, Environmental Toxicology and Chemistry, vol.25, issue.11, pp.2920-2926, 2006.
DOI : 10.1897/06-127R.1

C. Huang, Y. Wang, and C. Chen, Toxicity and quantitative structure???activity relationships of nitriles based on Pseudokirchneriella subcapitata, Ecotoxicology and Environmental Safety, vol.67, issue.3, pp.439-446, 2007.
DOI : 10.1016/j.ecoenv.2006.06.007

T. Hutchinson, S. Barrett, M. Buzby, D. Constable, A. Hartmann et al., A STRATEGY TO REDUCE THE NUMBERS OF FISH USED IN ACUTE ECOTOXICITY TESTING OF PHARMACEUTICALS, Environmental Toxicology and Chemistry, vol.22, issue.12, pp.3031-3036, 2003.
DOI : 10.1897/02-558

S. Jeram, R. Sintes, J. Halder, M. , B. Fentanes et al., A strategy to reduce the use of fish in acute ecotoxicity testing of new chemical substances notified in the European Union, Regulatory Toxicology and Pharmacology, vol.42, issue.2, pp.218-224, 2005.
DOI : 10.1016/j.yrtph.2005.04.005

I. Lessigiarska, A. Worth, B. Sokull-klüttgen, S. Jeram, J. Dearden et al., toxicity, SAR and QSAR in Environmental Research, vol.15, issue.5-6, pp.413-431, 2004.
DOI : 10.1080/10629360412331297416

I. Moriguchi, S. Hirono, Q. Liu, I. Nakagome, and Y. Matsushita, Simple Method of Calculating Octanol/Water Partition Coefficient., CHEMICAL & PHARMACEUTICAL BULLETIN, vol.40, issue.1, pp.127-130, 1992.
DOI : 10.1248/cpb.40.127

J. Neuwoehner, T. Zilberman, K. Fenner, and B. Escher, QSAR-analysis and mixture toxicity as diagnostic tools: Influence of degradation on the toxicity and mode of action of diuron in algae and daphnids, Aquatic Toxicology, vol.97, issue.1, pp.58-67, 2010.
DOI : 10.1016/j.aquatox.2009.12.005

G. Patrick, Quantitative Structure-Activity Relationships, An Introduction to Medicinal Chemistry, p.622, 2001.

A. Pedretti, L. Villa, and G. Vistoli, VEGA ??? An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming, Journal of Computer-Aided Molecular Design, vol.18, issue.3, pp.167-173, 2004.
DOI : 10.1023/B:JCAM.0000035186.90683.f2

R. Development and C. Team, R: A language and environment for statistical computing, 2010.

G. Schüürmann, R. Ebert, C. J. Wang, B. Kühne, and R. , External Validation and Prediction Employing the Predictive Squared Correlation Coefficient ??? Test Set Activity Mean vs Training Set Activity Mean, Journal of Chemical Information and Modeling, vol.48, issue.11, pp.2140-2145, 2008.
DOI : 10.1021/ci800253u

T. Shigeoka, Y. Sato, Y. Takeda, K. Yoshida, and F. Yamauchi, ACUTE TOXICITY OF CHLOROPHENOLS TO GREEN ALGAE, SELENASTRUM CAPRICORNUTUM AND CHLORELLA VULGARIS, AND QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, Environmental Toxicology and Chemistry, vol.7, issue.10, pp.847-854, 1988.
DOI : 10.1897/1552-8618(1988)7[847:ATOCTG]2.0.CO;2

I. Tetko, V. Tanchuk, T. Kasheva, and A. Villa, Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, Journal of Chemical Information and Computer Sciences, vol.41, issue.6, pp.1488-1493, 2001.
DOI : 10.1021/ci000392t

I. Tetko, J. Gasteiger, R. Todeschini, A. Mauri, D. Livingstone et al., Virtual Computational Chemistry Laboratory ??? Design and Description, Journal of Computer-Aided Molecular Design, vol.16, issue.40, pp.453-463, 2005.
DOI : 10.1007/s10822-005-8694-y

P. Tremolada, A. Finizio, S. Villa, C. Gaggi, and M. Vighi, Quantitative inter-specific chemical activity relationships of pesticides in the aquatic environment, Aquatic Toxicology, vol.67, issue.1, pp.87-103, 2004.
DOI : 10.1016/j.aquatox.2003.12.003

A. Tropsha, Best Practices for QSAR Model Development, Validation, and Exploitation, Molecular Informatics, vol.22, issue.6-7, pp.476-488, 2010.
DOI : 10.1002/minf.201000061

J. Tunkel, P. Howard, R. Boethling, W. Stiteler, and H. Loonen, Predicting ready biodegradability in the Japanese ministry of international trade and industry test, Environmental Toxicology and Chemistry, vol.41, issue.10, pp.2478-2485, 2000.
DOI : 10.1002/etc.5620191013

M. Vaal, J. Van-der-wall, and J. Hoekstra, Pattern analysis of the variation in the sensitivity of aquatic species to toxicants, Chemosphere, vol.35, issue.6, pp.1291-1309, 1997.
DOI : 10.1016/S0045-6535(97)00166-5

M. Vaal, J. Van-der-wall, J. Hoekstra, and J. Hermens, Variation in the sensitivity of aquatic species in relation to the classification of environmental pollutants, Chemosphere, vol.35, issue.6, pp.1311-1327, 1997.
DOI : 10.1016/S0045-6535(97)00167-7

V. Viswanadhan, A. Ghose, G. Revankar, and R. Robins, Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics, Journal of Chemical Information and Modeling, vol.29, issue.3, pp.163-172, 1989.
DOI : 10.1021/ci00063a006

D. Wei, A. Kisuno, T. Kameya, and K. Urano, A new method for evaluating biological safety of environmental water with algae, daphnia and fish toxicity ranks, Science of The Total Environment, vol.371, issue.1-3, pp.383-390, 2006.
DOI : 10.1016/j.scitotenv.2006.08.038

D. Weiniger, SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules, Journal of Chemical Information and Computer Sciences, vol.28, pp.31-36, 1988.

D. Weiniger, A. Weiniger, and J. Weiniger, SMILES. 2. Algorithm for Generation of Unique SMILES Notation, Journal of Chemical Information and Computer Sciences, vol.29, pp.97-101, 1989.

A. Weyers, B. Sokull-klüttgen, J. Baraibar-fentanes, and G. Vollmer, Acute toxicity data: A comprehensive comparison of results of fish, daphnia, and algae tests with new substances notified in the European Union, Environmental Toxicology and Chemistry, vol.2, issue.7, pp.1931-1933, 2000.
DOI : 10.1002/etc.5620190731

X. Zhang, H. Qin, L. Su, W. Qin, M. Zou et al., Interspecies correlations of toxicity to eight aquatic organisms: Theoretical considerations, Science of The Total Environment, vol.408, issue.20, pp.4549-4555, 2010.
DOI : 10.1016/j.scitotenv.2010.07.022