使用DEREK系统对美国国家毒理学计划目前正在测试的30种化学物质进行啮齿动物致癌性预测。DEREK协作组。
Prediction of rodent carcinogenicity using the DEREK system for 30 chemicals currently being tested by the National Toxicology Program. The DEREK Collaborative Group.
作者信息
Marchant C A
机构信息
LHASA UK, School of Chemistry, University of Leeds, United Kingdom.
出版信息
Environ Health Perspect. 1996 Oct;104 Suppl 5(Suppl 5):1065-73. doi: 10.1289/ehp.96104s51065.
Abstract
DEREK is a knowledge-based expert system for the qualitative prediction of toxicity. The DEREK system has been used to predict the carcinogenicity in rodents of the 30 chemicals in the second National Toxicology Program (NTP) carcinogenicity prediction exercise. Seven of the chemicals were predicted to be carcinogens. For 23 chemicals, there was no evidence in the DEREK knowledge base to suggest carcinogenic activity. Supplementary data from a variety of sources have been evaluated by human experts to assess confidence in each DEREK prediction. These sources included standard toxicology reference texts, genotoxicity and subchronic toxicity assay results for each chemical, as well as Salmonella mutagenicity and carcinogenicity data for close structural analogues. This process has led to the proposal of a number of improvements to the DEREK carcinogenicity knowledge base.
摘要
DEREK是一个用于毒性定性预测的基于知识的专家系统。DEREK系统已被用于预测第二次国家毒理学计划（NTP）致癌性预测实验中30种化学物质在啮齿动物中的致癌性。其中7种化学物质被预测为致癌物。对于23种化学物质，DEREK知识库中没有证据表明其具有致癌活性。人类专家评估了来自各种来源的补充数据，以评估对每个DEREK预测的置信度。这些来源包括标准毒理学参考文本、每种化学物质的遗传毒性和亚慢性毒性试验结果，以及结构类似物的沙门氏菌诱变性和致癌性数据。这一过程导致了对DEREK致癌性知识库的一些改进建议。
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本文引用的文献
1
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Toxicology. 1996 Jan 8;106(1-3):267-79. doi: 10.1016/0300-483x(95)03190-q.
2
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Mutagenesis. 1994 Jan;9(1):7-15. doi: 10.1093/mutage/9.1.7.
3
Mechanisms of non-genotoxic carcinogenesis.
Trends Pharmacol Sci. 1994 Mar;15(3):89-93. doi: 10.1016/0165-6147(94)90284-4.
4
Predicting chemical carcinogenesis in rodents.预测啮齿动物中的化学致癌作用。
Environ Health Perspect. 1993 Oct;101(5):444-5. doi: 10.1289/ehp.93101444.
5
Current aspects in metal genotoxicity.金属遗传毒性的当前研究方向。
Biometals. 1995 Jan;8(1):3-11. doi: 10.1007/BF00156151.
6
Comparison of the toxicity of cinnamaldehyde when administered by microencapsulation in feed or by corn oil gavage.
Food Chem Toxicol. 1994 Dec;32(12):1107-15. doi: 10.1016/0278-6915(94)90126-0.
7
Secondary nitroalkanes: induction of DNA repair in rat hepatocytes, activation by aryl sulfotransferase and hepatocarcinogenicity of 2-nitrobutane and 3-nitropentane in male F344 rats.
Toxicology. 1995 May 5;99(1-2):89-97. doi: 10.1016/0300-483x(94)03004-l.
8
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9
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10
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