Domain of EPI suite biotransformation models

References

• Jaworska , J , Comber , M , Van Leeuwen , C and Auer , C . 2003 . Summary of the workshop on regulatory acceptance of QSARs . Environ. Health Perspect. , 111 : 1358 – 1360 .
   PubMed Web of Science ®Google Scholar
• OECD, The principles for establishing the status of development and validation of (quantitative) structure–activity relationships [(Q)SARs], ENV/JM/TG(2004)27, Organization for Economic Cooperation and Development, Environment Directorate, Joint Meeting of the Chemicals Committee and the Working Party on Chemicals, Pesticides and Biotechnology, 2004
   Google Scholar
• OECD, Guidance document on the validation of (quantitative) structure activity relationship [(Q)SAR] models, ENV/JM/MONO(2007)2, OECD Series on Testing and Assessment No. 69. Organisation for Economic Cooperation and Development, Paris, 2007. Available at http://www.oecd.org/
   Google Scholar
• Netzeva , TI , Worth , A , Aldenberg , T , Benigni , R , Cronin , MT , Gramatica , P , Jaworska , JS , Kahn , S , Klopman , G , Marchant , CA , Myatt , G , Nikolova-Jeliazkova , N , Patlewicz , GY , Perkins , R , Roberts , D and Schultz , T . 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 .
   Google Scholar
• Nikolova , N and Jaworska , J . 2003 . Review of chemical similarity measures . QSAR Comb. Sci. , 22 : 1006 – 1026 .
   Google Scholar
• Jaworska , J , Nikolova-Jeliazkova , N and Aldenberg , T . 2005 . QSAR applicability domain estimation by projection of the training set in descriptor space: A review . ATLA , 33 : 445 – 459 .
   Google Scholar
• Nikolova-Jeliazkova , N and Jaworska , J . 2005 . An approach to determining AD for QSAR group contribution models: An analysis of SRC KOWWIN . ATLA , 33 : 461 – 470 .
   Google Scholar
• Gramatica , P . 2007 . Principles of QSAR models validation: Internal and external . QSAR Comb. Sci. , 26 : 694 – 701 .
   Google Scholar
• Weaver , S and Gleeson , MP . 2008 . The importance of the domain of applicability in QSAR modeling . J. Mol. Graphics Modell. , 26 : 1315 – 1326 .
   Google Scholar
• Debnath , AK , Debnath , G , Shusterman , AJ and Hansch , C . 1992 . A QSAR investigation of the role of hydrophobicity in regulating mutagenicity in the Ames test: 1. Mutagenicity of aromatic and heteroaromatic amines in Salmonella typhimurium TA98 and TA100 . Environ. Mol. Mutagen. , 19 : 37 – 52 .
   PubMed Web of Science ®Google Scholar
• Glende , C , Schmitt , H , Erdinger , L , Engelhardt , G and Boche , G . 2001 . Transformation of mutagenic aromatic amines into non-mutagenic species by alkyl substituents. Part I. Alkylation ortho to the amino function . Mutat. Res. Gen. Tox. En. , 498 : 19 – 37 .
   PubMed Web of Science ®Google Scholar
• Meylan , WM and Howard , PH . 1995 . Atom/fragment contribution method for estimating octanol–water partition coefficients . J. Pharm. Sci. , 84 : 83 – 92 .
   PubMed Web of Science ®Google Scholar
• Meylan , W , Boethling , R , Aronson , D , Howard , P and Tunkel , J . 2007 . Chemical structure-based predictive model for methanogenic anaerobic biodegradation potential . Environ. Toxicol. Chem. , 26 : 1785 – 1792 .
   PubMed Web of Science ®Google Scholar
• Howard , P , Meylan , W , Aronson , D , Stiteler , W , Tunkel , J , Comber , M and Parkerton , TF . 2005 . A new biodegradation prediction model specific to petroleum hydrocarbons . Environ. Toxicol. Chem. , 24 : 1847 – 1860 .
   PubMed Web of Science ®Google Scholar
• Arnot , JA and Gobas , FAPC . 2003 . A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs . QSAR Comb. Sci. , 22 : 337 – 345 .
   Google Scholar
• Arnot , JA , Meylan , W , Tunkel , J , Howard , PH , Mackay , D , Bonnell , M and Boethling , RS . 2009 . A quantitative structure–activity relationship for predicting metabolic biotransformation rates for organic chemicals in fish . Environ. Toxicol. Chem. , 28 : 1168 – 1177 .
   PubMed Web of Science ®Google Scholar
• Niemela , JR , Wedebye , EB , Nikolov , NG , Jensen , GE , Ringsted , T , Ingerslev , F , Tyle , H and Ihlemann , C . 2009 . The Advisory List for Self-Classification of Dangerous Substances , Environmental Project No. 1303 The Danish Environmental Protection Agency . Available at http://www2.mst.dk/common/Udgivramme/Frame.asp?http://www2.mst.dk/udgiv/publications/2009/978-87-92548-56-6/html/kap04_eng.htm
   Google Scholar
• Pavan , M and Worth , AP . 2008 . Review of estimation models for biodegradation . QSAR Comb. Sci. , 27 : 32 – 40 .
   Google Scholar
• Bender , A , Mussa , HY and Glen , RC . 2004 . Molecular similarity using atom environments, information-based feature selection, and a naïve Bayesian classifier . J. Chem. Inf. Comput. Sci. , 44 : 170 – 178 .
   PubMedGoogle Scholar
• Jaworska , J and Nikolova-Jeliazkova , N . 2007 . How can structural similarity analysis help in category formation? . SAR QSAR Environ. Res. , 18 : 195 – 207 .
   PubMed Web of Science ®Google Scholar
• Arnot , JA , Mackay , D and Bonnell , M . 2008 . Estimating metabolic biotransformation rates in fish from laboratory data . Environ. Toxicol. Chem. , 27 : 341 – 351 .
   PubMed Web of Science ®Google Scholar
• Arnot , JA , Mackay , D , Parkerton , TF and Bonnell , M . 2008 . A database of fish biotransformation rates for organic chemicals . Environ. Toxicol. Chem. , 27 : 2263 – 2270 .
   PubMed Web of Science ®Google Scholar
• Boethling , RS , Howard , PH , Meylan , W , Stiteler , W , Beauman , J and Tirado , N . 1994 . Group contribution method for predicting probability and rate of aerobic biodegradation . Environ. Sci. Technol. , 28 : 459 – 465 .
   PubMed Web of Science ®Google Scholar
• Tunkel , J , Howard , PH , Boethling , RS , Stiteler , W and Loonen , H . 2000 . Predicting ready biodegradability in the Japanese Ministry of International Trade and Industry test . Environ. Toxicol. Chem. , 19 : 2478 – 2485 .
   Web of Science ®Google Scholar
• Aronson , D , Boethling , R , Howard , P and Stiteler , W . 2006 . Estimating biodegradation half-lives for use in chemical screening . Chemosphere , 63 : 1953 – 1960 .
   PubMed Web of Science ®Google Scholar
• Boethling , RS , Lynch , DG , Jaworska , JS , Tunkel , JL , Thom , GC and Webb , S . 2004 . Using Biowin, Bayes, and batteries to predict ready biodegradability . Environ. Toxicol. Chem. , 23 : 911 – 920 .
   PubMed Web of Science ®Google Scholar
• Boethling , RS , Lynch , DG and Thom , GC . 2003 . Predicting ready biodegradability of Premanufacture Notice chemicals . Environ. Toxicol. Chem. , 22 : 837 – 844 .
   PubMed Web of Science ®Google Scholar
• Tunkel , J , Mayo , K , Austin , C , Hickerson , A and Howard , P . 2005 . Practical considerations on the use of predictive models for regulatory purposes . Environ. Sci. Technol. , 39 : 2188 – 2199 .
   PubMed Web of Science ®Google Scholar
• Schultz , TW , Hewitt , M , Netzeva , TI and Cronin , MTD . 2007 . Assessing applicability domains of toxicological QSARs: Definition, confidence of predicted values, and the role of mechanisms of action . QSAR Comb. Sci. , 26 : 238 – 254 .
   Google Scholar
• Kireeva , N , Marcou , G , Varnek , A , Baskin , I , Migita , K , Arakawa , M and Funatsu , K . 2008 . Ensemble approach to applicability domain of SAR/QSAR models , Abstracts of the Strasbourg Summer School on Chemoinformatics: CheminfoS3 France : VVF Obernai . Available at http://infochim.u-strasbg.fr/CS3/program/program.php
   Google Scholar
• Dimitrov , S , Dimitrova , G , Pavlov , T , Dimitrova , N , Patlewicz , G , Niemela , J and Mekenyan , O . 2005 . A stepwise approach for defining the applicability domain of SAR and QSAR models . J. Chem. Inf. Model. , 45 : 839 – 849 .
   PubMed Web of Science ®Google Scholar
• Beasley , KK , Gieg , LM , Suflita , JM and Nanny , MA . 2009 . Polarizability and spin density correlate with the relative anaerobic biodegradability of alkylaromatic hydrocarbons . Environ. Sci. Technol. , 43 : 4995 – 5000 .
   PubMed Web of Science ®Google Scholar