发布求助
文献互助 智能选刊 最新文献

Molecular toxicology最新文献

筛选
英文 中文
Halogenated hydrocarbon epoxides: some predictive methods for carcinogenic activity based on electronic mechanisms. 卤代烃环氧化物:基于电子机制的致癌活性预测方法。
Molecular toxicology Pub Date : 1987-01-01
P Politzer, J S Murray
{"title":"Halogenated hydrocarbon epoxides: some predictive methods for carcinogenic activity based on electronic mechanisms.","authors":"P Politzer,&nbsp;J S Murray","doi":"","DOIUrl":"","url":null,"abstract":"<p><p>We summarize some of our computational studies (involving an ab initio self-consistent-field molecular orbital procedure) of the reactive properties of halogenated hydrocarbon epoxides. Two of the factors that are believed to determine the carcinogenicities of halogenated olefins and their metabolically produced epoxides are discussed in detail. These are the epoxide's tendency toward oxygen protonation, and its subsequent reactivity. The first of these provides a means for identifying suspect carcinogens, on the basis of our earlier observation that epoxide carcinogenicities are associated with relatively strong negative electrostatic potentials near the oxygens (the protonation sites). With regard to the epoxide's reactivity, optimum carcinogenicity appears to require that this be at an intermediate level. We have investigated the feasibility of using calculated C-O bond orders as measures of reactivity, with encouraging initial results, which suggest that this reactivity requirement may provide a means for ranking the activities of carcinogens.</p>","PeriodicalId":77750,"journal":{"name":"Molecular toxicology","volume":"1 1","pages":"1-15"},"PeriodicalIF":0.0,"publicationDate":"1987-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"14575676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A computer automated study of the structure-mutagenicity relationships of non-fused-ring nitroarenes and related compounds. 非融合环硝基芳烃及其相关化合物的结构-致突变性关系的计算机自动研究。
Molecular toxicology Pub Date : 1987-01-01
G Klopman, A N Kalos, H S Rosenkranz
{"title":"A computer automated study of the structure-mutagenicity relationships of non-fused-ring nitroarenes and related compounds.","authors":"G Klopman,&nbsp;A N Kalos,&nbsp;H S Rosenkranz","doi":"","DOIUrl":"","url":null,"abstract":"<p><p>A quantitative structure-activity analysis of the mutagenicity of non-fused-ring nitroaromatic compounds is reported. The analysis is performed on the basis of substructural fragment descriptors according to a recently developed methodology acronymed CASE (computer automated structure evaluation). The compounds of the data base were reclassified as mutagens or nonmutagens n the basis of probabilistic considerations. The mutagenic potencies of these agents were calculated through a multivariate regression analysis using fragments as descriptors. A good correlation with experimental values is obtained.</p>","PeriodicalId":77750,"journal":{"name":"Molecular toxicology","volume":"1 1","pages":"61-81"},"PeriodicalIF":0.0,"publicationDate":"1987-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"14574466","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
首页 上一页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信