Gómez J, Macina O T, Mattison D R, Zhang Y P, Klopman G, Rosenkranz H S
Department of Environmental and Occupational Health, University of Pittsburgh, Pittsburgh, Pennsylvania 15238, USA.
Teratology. 1999 Oct;60(4):190-205. doi: 10.1002/(SICI)1096-9926(199910)60:4<190::AID-TERA3>3.0.CO;2-U.
A CASE/MULTICASE structure activity relationship (SAR) model of developmental toxicity of chemicals in hamsters (HaDT) was developed. The model exhibited a predictive performance of 74%. The model's overall predictivity and informational content were similar to those of an SAR model of mutagenicity in Salmonella. However, unlike the Salmonella mutagenicity model, the HaDT model did not identify overtly chemically reactive moieties as associated with activity. Moreover, examination of the number and nature of significant structural determinants suggested that developmental toxicity in hamsters was not the result of a unique mechanism or attack on a specific molecular target. The analysis also indicated that the availability of experimental data on additional chemicals would improve the performance of the SAR model.
建立了仓鼠化学物质发育毒性（HaDT）的案例/多案例结构活性关系（SAR）模型。该模型的预测性能为74%。该模型的整体预测能力和信息含量与沙门氏菌致突变性的SAR模型相似。然而，与沙门氏菌致突变性模型不同，HaDT模型未识别出与活性相关的明显化学反应性部分。此外，对重要结构决定因素的数量和性质的研究表明，仓鼠的发育毒性不是独特机制或对特定分子靶点攻击的结果。分析还表明，更多化学物质实验数据的可用性将提高SAR模型的性能。
