118
Views
33
CrossRef citations to date
0
Altmetric
Review

MultiCASE Expert Systems and the REACH Initiative

&
Pages 159-175 | Received 06 Nov 2007, Accepted 13 Nov 2007, Published online: 09 Oct 2008

REFERENCES

  • Accelrys. TOPKAT, http://www.accelrys.com/products/topkat/. Accessed October 1, 2007
  • Albertini S., Zimmermann F. K. The detection of chemically induced chromosomal malsegregation in Saccharomyces cerevisiae D61.M: a literature survey (1984–1990). Mutat. Res. 1991; 258: 237–258
  • Ashby J., Tennant R. W. Definitive relationships among chemical structure, carcinogenicity and mutagenicity for 301 chemicals tested by the U.S. NTP. Mutat. Res. 1991; 257(3)229–306
  • Cronin M. T. D., Jaworska J. S., Walker J. D., Comber M. H. I., Watts C. D., Worth A. P. Use of QSARs in international decision-making frameworks to predict health effects of chemical substances. Environ. Health Perspect. 2003b; 111(10)1391–1401
  • Cronin M. T. D., Walker J. D., Jaworska J. S., Comber M. H. I., Watts C. D., Worth A. P. Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances. Environ. Health Perspect. 2003a; 111(10)1376–1390
  • Cunningham A. R., Rosenkranz H. S. Estimating the extent of the health hazard posed by high-production volume chemicals. Environ. Health Perspect. 2001; 109:953–956
  • Danish Ministry of the Environment, Environmental Protection Agency. Danish (Q)SAR Database. 2006, http://ecb.jrc.it/QSAR./ Accessed October 1, 2007
  • European Chemicals Bureau. REACH home page. 2007a, http://ecb.jrc.it/reach./ Accessed October 1, 2007
  • European Chemicals Bureau. ECB—Testing Methods: Annex V. 2007b, http://ecb.jrc.it/testing-methods/annex5./ Accessed October 1, 2007
  • European Chemicals Bureau. Testing methods. 2007c, http://ecb.jrc.it/testing-methods./ Accessed October 1, 2007
  • Food and Drug Administration. Informatics and Computational Safety Analysis Staff (ICSAS) Programs and Activities. 2007, http://www.fda.gov/CDER/Offices/OPS_IO/ICSAS.htm. Accessed October 1, 2007
  • Frierson M., Klopman G., Rosenkranz H. S. Structure-activity relationships (SARs) among mutagens and carcinogens: a review. Env. Mutagens 1986; 8(2)283–327
  • Ghanooni M., Mattison D. R., Zhang Y. P., Macina O. T., Rosenkranz H. S., Klopman G. Structural determinants associated with risk of human developmental toxicity. Am. J. Obstet. Gynecol. 1997; 176: 799–805
  • Gomez J., Macina O. T., Mattison D. R., Zhang Y. P., Klopman G., Rosenkranz H. S. Structural determinants of developmental toxicity in hamsters. Teratology 1999; 60: 190–205
  • Hardman J., Lipman L. Goodman & Gilman's The Pharmacological Basis of Therapeutics, 9th. McGraw-Hill (Tx). 1996
  • Jelovsek F. R., Mattison D. R., Chen J. J. Prediction of risk for human development toxicity: how important are animal studies for hazard identification?. Obstet. Gynecol. 1989; 76: 624–636
  • Klopman G. Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules. J. Am Chem. Soc. 1984; 106: 7315–7321
  • Klopman G. The MultiCASE Program II. Baseline Activity Identification Algorithm (BAIA). J. Chem. Inf. Comput. Sci. 1998; 38: 78–81
  • Klopman G., Bendale R. D. Computer automated structure evaluation (CASE): a study of inhibitors of the thermolysin enzyme. J. Theor. Biol. 1989; 136(1)67–77
  • Klopman G., Frierson M. R., Rosenkranz H. S. The structural basis of the mutagenicity of chemicals in Salmonella typhimurium: the Gene-Tox data base. Mutat. Res. 1990; 228: 1–50
  • Klopman G., Ivanov J., Saiakhov R., Chakravarti S. MC4PC—an artificial intelligence approach to the discovery of structure toxic activity relationships (STAR). Predictive Toxicology Book, C. Helma. CRC Press, Boca Raton 2005; 423–457
  • Klopman G., Kalos A. N. Quantitative structure-activity relationships of beta-adrenergic agents. Application of the computer automated structure evaluation (CASE) technique of molecular fragment recognition. J. Theor. Biol. 1986; 118: 199–214
  • Klopman G., Macina O. T. Use of the Computer Automated Structure Evaluation program in determining quantitative structure-activity relationships within hallucinogenic phenylalkylamines. J. Teor. Biol. 1985; 113(4)637–648
  • Klopman G., Macina O. T. Computer-automated structure evaluation of antileukemic 9-anilinoacridines. Mol. Pharmacol. 1987; 31: 457–476
  • Klopman G., Macina O. T., Levinson M. E., Rosenkranz H. S. Computer automated structure evaluation of quinolone antibacterial agents. Antimicrob. Agents. Chemother. 1987; 31: 1831–1840
  • Klopman G., Macina O. T., Simon E. J., Hiller J. M. Computer Automated Structure Evaluation of opiate alkaloids. Theochem 1986; 134: 299–308
  • Klopman G., Namboodiri K., Kalos A. The Molecular Basis of Cancer, R. Rein. A. R. Liss, Inc., New York 1985; 287–298
  • Klopman G., Ptchelintsev D., Friersen M., Pennisi S., Renskers K., Dickens M. Multiple Computer Automated Structure Evaluation methodology as an alternative to in-vivo eye irritation testing. Altern. Lab. Anim. ATLA 1993; 21(1)14–27
  • Klopman G., Saiakhov R., Rosenkranz H. S. Multiple computer-automated structure evaluation study of aquatic toxicity II. Fathead minnow. Environ. Toxicol. Chem. 2000; 19: 441–447
  • Klopman G., Saiakhov R., Rosenkranz H. S., Hermens J. L. M. Multiple Computer-Automated Structure Evaluation program study of aquatic toxicity 1: guppy. Environ. Toxicol. Chem. 1999; 18(11)2497–2505
  • Klopman G., Sedykh A. META. An expert system for the prediction of metabolic transformations. Predictive Toxicology Book, C. Helma. CRC Press, Boca Raton. 2005; 458–465
  • Klopman G., Stefan L., Saiakhov R. ADME evaluation 2. A computer model for the prediction of intestinal absorption in humans. Eur. J. Pharm. Sci. 2002; 17: 253–263
  • Klopman G., Stuart S. E. Multiple computer-automated structure evaluation study of aquatic toxicity. III. Vibrio fischeri. Environ. Toxicol. Chem. 2003; 22(3)466–472
  • Klopman G., Tu M. Diversity analysis of 14 156 molecules tested by the National Cancer Institute for anti-HIV activity using the quantitative structure-activity relational expert system MCASE. J. Med. Chem. 1999; 42(6)992–998
  • Klopman G., Venegas R. E. CASE study of in vitro inhibition of sparteine monooxygenase. Acta Pharma. Jugosl. 1986; 36: 189–208
  • Klopman G., Zhu H. Estimation of the aqueous solubility of organic molecules by the group contribution approach. J. Chem. Inf. Comput. Sci. 2001; 41: 439–445
  • Klopman G., Zhu H., Fuller M. A., Saiakhov R. D. Searching for an enhanced predictive tool for mutagenicity. SAR QSAR Environ. Res. 2004; 15(4)251–263
  • Labbauf A., Klopman G., Rosenkranz H. S. Dichotomous relationship between DNA reactivity and the induction of sister chromatid exchanges in vivo and in vitro. Mutat. Res. Fund. Mol. Mech. Mut. 1997; 377(1)37–52
  • Lee Y., Buchanan B. G., Aronis J. M. Knowledge-based learning in exploratory science: Learning rules to predict rodent carcinogenicity. Mach. Learn. 1998; 30(2–3)217–240
  • Lhasa Ltd. Predicting toxicity and metabolic fate. DEREK: general information. 2007, http://www.lhasalimited.org/index.php?cat=2&sub_cat=64. Last modified October 31, 2007
  • Macina O. T., Klopman G., Rosenkranz H. S. Structural basis of sensory irritation. Inhal. Toxicol. 1997; 9(5)465–476
  • Matthews E. J., Contrera J. F. A new highly specific method for predicting the carcinogenic potential of pharmaceuticals in rodents using enhanced MCASE QSAR-ES software. Regul. Toxicol. Pharm. 1998; 28(3)242–264
  • Matthews E. J., Kruhlak N. L., Benz R. D., Ivanov J., Klopman G., Contrera J. F. A comprehensive model for reproductive and developmental toxicity hazard identification: II. Construction of QSAR models to predict activities of untested chemicals. Reg. Toxicol. Pharm. 2007; 47: 136–155
  • Matthews E. J., Kruhlak N. L., Cimino M. C., Benz R. D., Contrera J. F. An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: I. Identification of carcinogens using surrogate endpoints. Reg. Toxicol. Pharm. 2006a; 44: 83–96
  • Matthews E. J., Kruhlak N. L., Cimino M. C., Benz R. D., Contrera J. F. An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: II. Identification of genotoxicants, reprotoxicants, and carcinogens using in silico methods. Reg. Toxicol. Pharm. 2006b; 44: 97–110
  • Mavournin K. H., Blakey D. H., Cimino M. C., Salomone M. F., Heddle J. A. The in vivo micronucleus assay in mammalian bone marrow and peripheral blood. A report of the U.S. Environmental Protection Agency Gene-Tox Program. Mutat. Res 1990; 239: 29–80
  • MultiCASE Inc. Bioactivity Software. 2007, www.multicase.com. Last modified July 25, 2007
  • Niemelå J., Wedebye E. A. “Global” Multi-CASE Model For In Vitro Chromosomal Aberrations In Mammalian Cells. 2004, http://ecb.jrc.it/DOCUMENTS/QSAR/QSAR_DATASETS/CHROMOSOMAL_ABERRATIONS/Mutagenicity_summary.doc. Accessed October 1, 2007
  • Netzeva T. I., Worth A. P., Aldenberg T., Benigni R., Cronin M. T. D., Gramatica P., Jaworska J. S., Kahn S., Klopman G., Marchant C. A., Myatt G., Nikolova-Jeliazkova N., Patlewicz G. Y., Perkins R., Roberts D. W., Schultz T. W., Stanton D. T., Sandt J. J. M., van de, Tong W. D., Veith G., Yang C. H. Current status of methods for defining the applicability domain of (quantitative) structure–activity relationships. ATLA 2005; 33: 1–19
  • Organisation for Economic Cooperation and Development (OECD). Chemicals Testing: OECD Guidelines for the Testing of Chemicals—Sections 1-5. 2007, http://www.oecd.org/document/22/0,2340,en_2649_34377_1916054_1_1_1_1,00.html. Accessed October 1, 2007
  • Pearl G. M., Livingston-Carr S., Durham S. Integration of computational analysis as a sentinel tool in toxicological assessments. Curr. Top. Med. Chem. 2001; 1: 247–255
  • Rosenkranz H. S., Karol M. H. Chemical carcinogenicity: can it be predicted from knowledge of mutagenicity and allergic contact dermatitis?. Mutat. Res. Fund. Mol. M. 1999; 431(1)81–91
  • Rosenkranz H. S., Klopman G. Biophores to genotoxicity: the interaction of human and artificial intelligence. Mutagenesis 1990a; 5: 333–362
  • Rosenkranz H. S., Klopman G. Structural basis of the mutagenicity of phenylazoaniline dyes. Mutat. Res. 1990b; 221: 217–234
  • Rosenkranz H. S., Klopman G. Structural basis of the mutagenicity of chemicals in Salmonella typhimurium: the National Toxicology Program. Mutat. Res. 1990c; 228: 51–80
  • Rosenkranz H. S., Klopman G. Structural relationships between mutagenicity, maximum tolerated dose, and carcinogenicity in rodents. Environ. Mol. Mutagen. 1993; 21: 193–206
  • Rosenkranz H. S., Klopman G., Zhang Y. P., Graham C., Karol M. H. Relationship between allergic contact dermatitis and electrophilicity. Environ. Health Perspect. 1999a; 107: 129–132
  • Rosenkranz H. S., Mersch-Sundermann V., Klopman G. SOS chromotest and mutagenicity in Salmonella: evidence for mechanistic differences. Mutat. Res. Fund. Mol. M. 1999b; 431(1)31–38
  • Rosenkranz H. S., Mersch-Sundermann V., Klopman G. Structural determinants of developmental toxicity in hamsters. Teratology 1999c; 60(4)190–205
  • Rosenkranz H. S., Zhang Y. P., Klopman G. Studies on the potential for genotoxic carcinogenicity of fragrances and other chemicals. Food Chem. Toxicol. 1998; 36(8)687–696
  • Schaper M. Development of a database for sensory irritants and its use in establishing occupational exposure limits. Am. Ind. Hyg. Assoc. J. 1993; 54: 488–544
  • Schardein J. L. Chemically Induced Birth Defects. Marcel Dekker, New York 1993; 1128
  • Sedykh A. Y., Klopman G. A structural analogue approach to the prediction of the octanol-water partition coefficient. J. Chem. Inf. Modeling 2006; 46(4)1598–1603
  • Stefan L. In Silico Prediction of Absorption, Distribution, Metabolism and Elimination (ADME). 2002, PhD thesis, Cleveland, CASE
  • Takihi N., Rosenkranz H. S., Klopman G., Mattison D. R. Structural determinants of developmental toxicity. Risk Anal. 1994; 14: 649–657
  • Tichý M. Experimental toxicology in-silico. Biomed. Pap. Med. Fac. 2005; 149(2)217–219
  • Tucker J. D., Auletta A., Cimino M. C., Dearfield K. L., Jacobson-Kram D., Tice R. R., Carrano A. V. Sister-chromatid exchange: second report of the Gene-Tox Program. Mutat. Res. 1993; 297: 101–180
  • U.S. Environmental Protection Agency. ECOTOX Databases Mid-Continent Ecology Division. 2007, http://www.epa.gov/med/Prods_Pubs/ecotox.htm. Accessed October 1, 2007
  • Williams G. M., Laspia M. F., Dunkel V. C. Reliability of the hepatocyte primary culture/DNA repair test in testing of coded carcinogens and noncarcinogens. Mutat. Res. 1982; 97(5)359–370
  • Zhu X. Y., Zhang Y. P., Klopman G., Rosenkranz N. S. Thalidomide and metabolites: indications of the absence of 'genotoxic' carcinogenic potentials. Mutat. Res. Fund. Mol. M. 1999; 425(1)153–167

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.