Evaluation of artificial intelligence based models for chemical biodegradability prediction

作者: James Baker , Dragan Gamberger , James Mihelcic , Aleksandar Sabljic

DOI: 10.3390/91200989

关键词:

摘要: This study presents a review of biodegradability modeling efforts including detailed assessment two models developed using an artificial intelligence based methodology. Validation results for these independent, quality reviewed database, demonstrate that the perform well when compared to another commonly used model, against same data. The ability induced by methodology accommodate complex interactions in systems, and demonstrated reliability approach evaluated this study, indicate may have application broadening scope models. Given adequate data chemicals under environmental conditions, allow development future include such things as surface interface impacts on example.

参考文章(35)
James R Baker, None, Evaluation of estimation methods for organic carbon normalized sorption coefficients Water Environment Research. ,vol. 69, pp. 136- 145 ,(1997) , 10.2175/106143097X125281
Sanja Sekusak, Aleksandar Sabljic, Dragan Gamberger, Modelling Biodegradation by an Example-Based Learning System. Informatica (slovenia). ,vol. 17, ,(1993)
Philip H. Howard, Amy E. Hueber, Robert S. Boethling, Biodegradation data evaluation for structure/biodegradability relations Environmental Toxicology and Chemistry. ,vol. 6, pp. 1- 10 ,(1987) , 10.1002/ETC.5620060101
Gilles Klopman, MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program Quantitative Structure-Activity Relationships. ,vol. 11, pp. 176- 184 ,(1992) , 10.1002/QSAR.19920110208
Jarmo Huuskonen, Prediction of biodegradation from the atom-type electrotopological state indices. Environmental Toxicology and Chemistry. ,vol. 20, pp. 2152- 2157 ,(2001) , 10.1002/ETC.5620201003
Dragan Gamberger, Davor Horvatić, Sanja Sekušak, Aleksandar Sabljić, Applications of experts' judgement to derive structure-biodegradation relationships. Environmental Science and Pollution Research. ,vol. 3, pp. 224- 228 ,(1996) , 10.1007/BF02986965
Philip H. Howard, Amy E. Hueber, Barbara C. Mulesky, Jenny S. Crisman, William Meylan, Erin Crosbie, D. Anthony Gray, Gloria W. Sage, Karen P. Howard, Anthony Lamacchia, Robert Boethling, Richard Troast, Biolog, biodeg, and fate/expos: New files on microbial degradation and toxicity as well as environmental fate/exposure of chemicals Environmental Toxicology and Chemistry. ,vol. 5, pp. 977- 988 ,(1986) , 10.1002/ETC.5620051106
Robert S. Boethling, Philip H. Howard, William. Meylan, William. Stiteler, Julie. Beauman, Nestor. Tirado, Group contribution method for predicting probability and rate of aerobic biodegradation. Environmental Science & Technology. ,vol. 28, pp. 459- 465 ,(1994) , 10.1021/ES00052A018
E. Rorije, H. Loonen, M. Müller, G. Klopman, W.J.G.M. Peijnenburg, Evaluation and application of models for the prediction of ready biodegradability in the MITI-I test. Chemosphere. ,vol. 38, pp. 1409- 1417 ,(1999) , 10.1016/S0045-6535(98)00543-8