Feed forward backpropagation neural networks and their use in predicting the acute toxicity of chemicals to the fathead minnow

Water Quality Research Journal of Canada

Volumn 32, Issue 3, 1997, Pages 637-657

  Kaiser, Klaus L E ^a   Niculescu, Stefan P ^b   Schüürmann, Gerrit ^c  

^a ENVIRONMENT CANADA   (Canada)

^b TerraBase Inc   (Canada)

^c HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

Author keywords

Analysis; Fathead minnow; Feed forward backpropagation neural network; Molecular descriptors; Multivariate QSAR; Prediction; Toxicity; Vibrio fischeri

Indexed keywords

PHOXINUS PHOXINUS; PIMEPHALES PROMELAS; VIBRIO FISCHERI;

BACKPROPAGATION; CALCULATIONS; FEEDFORWARD NEURAL NETWORKS; TOXICITY;

FATHEAD MINNOW; FEEDFORWARD BACKPROPAGATION NEURAL NETWORK;

WATER QUALITY;

EID: 0031387524     PISSN: 12013080     EISSN: None     Source Type: Journal    
DOI: 10.2166/wqrj.1997.037     Document Type: Article

References (20)

1. AQUIRE. 1995. Aquatic toxicity information retrieval database. U.S. EPA, Environmental Research Laboratory, Duluth, Minn., Scientific Outreach Program.
2. Balaban, A.T., S.C. Basak, T. Colburn and G.D. Grunwald. 1994. Correlation between structure and normal boiling points of haloalkanes C1-C4 using neural networks. J. Chem. Inf. Comp. Sci. 34:1118-1121.
3. COMPUTOX. 1995. COMPUTOX toxicity database, version 5.0. National Water Research Institute, Burlington, Ontario LTR 4A6.
4. Devillers, J. 1996. Strengths and weaknesses of the backpropagation neural network in QSAR and QSPR studies, p. 1-46. In J. Devillers, (ed.), Neural networks in QSAR and drug design. Academic Press, San Diego.
5. Domine, D., J. Devillers, M. Chastrette and W. Karcher. 1993. Estimating pesticide field half-lives from a backpropagation neural network. SAR QSAR Environ. Res. 1:211-219.
6. Eberhart, R.C. and R.W. Dobbins. 1990. Implementations, p. 38-58. In R.C. Eberhart and R.W. Dobbins (ed.), Neural networks PC tools, a practical guide. Academic Press, San Diego.
7. Hornik, K. 1991. Approximation capabilities of multilayer feedforward networks. Neural Networks 4:251-257.
8. Homik, K., M. Stinchcombe and H. White. 1989. Multilayer feedforward networks are universal approximators. Neural Networks 2:359-366.
9. Kaiser, K.L.E. 1993. Qualitative and quantitative relationships of Microtox data with toxicity data for other aquatic species, p.197-211. In M. Richardson (ed.), Ecotoxicology monitoring. VCH, Weinheim.
10. Kaiser, K.L.E. 1995. Erroneous data: avenues for detection and prevention. Quintessence 1(4):13-16.
11. Kaiser, K.L.E.; S.P. Niculescu and M.B. McKinnon. 1996. On the simple linear regression, the multiple linear regression and the elementary probabilistic neural network with Gaussian kernel_s performance in modeling toxicity values to fathead minnow based on Microtox data, the octanol/water partition coefficient and various structural descriptors for a 419 compounds data set. In F. Chen and G. Schüürmann (ed.), QSAR in environmental sciences Vu. SETAC Press, Pensacola, Fla. (in press).
12. Livingstone, D.J. and D.T. Manallack. 1993. Statistics using neural networks: chance effects. J. Med. Chem. 36:1295-1297.
13. Manallack, D.T. and D.J. Livingstone. 1992. Artificial neural networks: applications and chance effects for QSAR data analysis. Medicin. Chem. Res. 2:181-190.
14. Masters, T. 1993. Practical neural network recipes in C++. Academic Press, New York.
15. Rao, V.B. and H.V. Rao. 1995. C++ neural networks and fuzzy logic, second edition. MIS Press, New York.
16. Rorije, E.; M.C. Van Wezel and W.J.G.M. Peijnenburg. 1995. On the use of back-propagation neural networks in modelling environmental degradation. SAR QSAR Environ. Res. 4:219-235.
17. Schüürmann, G. and E. Müller. 1994. Back-propagation neural networks - recognition vs. prediction capability. Environ. Toxicol. Chem. 13:743-747.
18. Tabak, H.H. and R. Govind. 1993. Prediction of biodegradation kinetics using a nonlinear group contribution method. Environ. Toxicol. Chem. 12:251-260.
19. TERRABASE. 1996. TerraBase: TerraTox™ / TerraFit™ software suite, version 1996/1997. TerraBase Inc., 3350 Fairview Street, Suite 160, Burlington, Ontario LTN 3L5. CD-ROM; http://www.globalserve.net/-terrabase.
20. Weininger, D. 1988. SMILES 1. Introduction and encoding rules. J. Chem. Inf. Comput. Sci. 28: 31-36.