Knowledge Resource Center for Ecological Environment in Arid Area
DOI | 10.1080/1062936X.2013.792874 |
Experimental verification, and domain definition, of structural alerts for protein binding: epoxides, lactones, nitroso, nitros, aldehydes and ketones | |
Nelms, M. D.1; Cronin, M. T. D.1; Schultz, T. W.2; Enoch, S. J.1 | |
通讯作者 | Enoch, S. J. |
来源期刊 | SAR AND QSAR IN ENVIRONMENTAL RESEARCH
![]() |
ISSN | 1062-936X |
EISSN | 1029-046X |
出版年 | 2013 |
卷号 | 24期号:9页码:695-709 |
英文摘要 | This study outlines how a combination of in chemico and Tetrahymena pyriformis data can be used to define the applicability domain of selected structural alerts within the profilers of the OECD QSAR Toolbox. Thirty-three chemicals were profiled using the OECD and OASIS profilers, enabling the applicability domain of six structural alerts to be defined, the alerts being: epoxides, lactones, nitrosos, nitros, aldehydes and ketones. Analysis of the experimental data showed the applicability domains for the epoxide, nitroso, aldehyde and ketone structural alerts to be well defined. In contrast, the data showed the applicability domains for the lactone and nitro structural alerts needed modifying. The accurate definition of the applicability domain for structural alerts within in silico profilers is important due to their use in the chemical category in predictive and regulatory toxicology. This study highlights the importance of utilizing multiple profilers in category formation. |
英文关键词 | in chemico structural alerts applicability domain electrophilic reaction chemistry category formation OECD QSAR Toolbox |
类型 | Article |
语种 | 英语 |
国家 | England ; USA |
收录类别 | SCI-E |
WOS记录号 | WOS:000322946400001 |
WOS关键词 | SKIN SENSITIZATION ; AQUATIC TOXICITY ; READ-ACROSS ; REACTIVITY ; PREDICTION ; RELEVANT ; MODEL |
WOS类目 | Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications ; Environmental Sciences ; Mathematical & Computational Biology ; Toxicology |
WOS研究方向 | Chemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology |
资源类型 | 期刊论文 |
条目标识符 | http://119.78.100.177/qdio/handle/2XILL650/179864 |
作者单位 | 1.Liverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, England; 2.Univ Tennessee, Coll Vet Med, Knoxville, TN USA |
推荐引用方式 GB/T 7714 | Nelms, M. D.,Cronin, M. T. D.,Schultz, T. W.,et al. Experimental verification, and domain definition, of structural alerts for protein binding: epoxides, lactones, nitroso, nitros, aldehydes and ketones[J],2013,24(9):695-709. |
APA | Nelms, M. D.,Cronin, M. T. D.,Schultz, T. W.,&Enoch, S. J..(2013).Experimental verification, and domain definition, of structural alerts for protein binding: epoxides, lactones, nitroso, nitros, aldehydes and ketones.SAR AND QSAR IN ENVIRONMENTAL RESEARCH,24(9),695-709. |
MLA | Nelms, M. D.,et al."Experimental verification, and domain definition, of structural alerts for protein binding: epoxides, lactones, nitroso, nitros, aldehydes and ketones".SAR AND QSAR IN ENVIRONMENTAL RESEARCH 24.9(2013):695-709. |
条目包含的文件 | 条目无相关文件。 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。