{"title":"极性和非极性麻醉作用化合物的QSAR研究:极性和氢键作用的检验","authors":"J. Dearden, M. Cronin, Yuanhui Zhao, O. Raevsky","doi":"10.1002/(SICI)1521-3838(200002)19:1<3::AID-QSAR3>3.0.CO;2-N","DOIUrl":null,"url":null,"abstract":"The toxicities of 33 non-polar narcotics and 15 polar narcotics have been correlated with the logarithm of the octanol-water partition coefficient (log P). Correlations have also been obtained of toxicities with polarisabilities (α) and free energy hydrogen bond acceptor factors (Ca) calculated using HYBOT-PLUS. There are clear differences in the way non-polar and polar narcotics correlate with log P and with α and Ca, indicating that the two classes of compound exert their toxicity by somewhat different mechanisms.","PeriodicalId":20818,"journal":{"name":"Quantitative Structure-activity Relationships","volume":"20 1","pages":"3-9"},"PeriodicalIF":0.0000,"publicationDate":"2000-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"41","resultStr":"{\"title\":\"QSAR Studies of Compounds Acting by Polar and Non-polar Narcosis: an Examination of the Role of Polarisability and Hydrogen Bonding\",\"authors\":\"J. Dearden, M. Cronin, Yuanhui Zhao, O. Raevsky\",\"doi\":\"10.1002/(SICI)1521-3838(200002)19:1<3::AID-QSAR3>3.0.CO;2-N\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The toxicities of 33 non-polar narcotics and 15 polar narcotics have been correlated with the logarithm of the octanol-water partition coefficient (log P). Correlations have also been obtained of toxicities with polarisabilities (α) and free energy hydrogen bond acceptor factors (Ca) calculated using HYBOT-PLUS. There are clear differences in the way non-polar and polar narcotics correlate with log P and with α and Ca, indicating that the two classes of compound exert their toxicity by somewhat different mechanisms.\",\"PeriodicalId\":20818,\"journal\":{\"name\":\"Quantitative Structure-activity Relationships\",\"volume\":\"20 1\",\"pages\":\"3-9\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2000-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"41\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Quantitative Structure-activity Relationships\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1002/(SICI)1521-3838(200002)19:1<3::AID-QSAR3>3.0.CO;2-N\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Quantitative Structure-activity Relationships","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1002/(SICI)1521-3838(200002)19:1<3::AID-QSAR3>3.0.CO;2-N","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
QSAR Studies of Compounds Acting by Polar and Non-polar Narcosis: an Examination of the Role of Polarisability and Hydrogen Bonding
The toxicities of 33 non-polar narcotics and 15 polar narcotics have been correlated with the logarithm of the octanol-water partition coefficient (log P). Correlations have also been obtained of toxicities with polarisabilities (α) and free energy hydrogen bond acceptor factors (Ca) calculated using HYBOT-PLUS. There are clear differences in the way non-polar and polar narcotics correlate with log P and with α and Ca, indicating that the two classes of compound exert their toxicity by somewhat different mechanisms.
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