{"title":"有机工业废弃物中一般污染物的qsar研究","authors":"Wang Guilian, Bai Naibin","doi":"10.1080/107691897229504","DOIUrl":null,"url":null,"abstract":"The quantitative structure-activity relationships between acute toxicity of 88 general pollutants, such as phenols, alcohols, alkanes, alkenes and alkenes, in organic industrial waste to Daphnia magna (24-h IC50) and 8 molecular descriptors are studied by an expert system approach. It shows that the correct classification rate reaches 95% in a training set including 68 compounds, and the correct prediction rate is about 90% in predicting set including 20 compounds. Some rules used in the expert system are interpreted by calculating quantum chemistry parameters, E lumo and E homo.","PeriodicalId":87425,"journal":{"name":"Toxic substance mechanisms","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"1997-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"STUDY ON QSAR FOR GENERAL POLLUTANTS IN ORGANIC INDUSTRIAL WASTE\",\"authors\":\"Wang Guilian, Bai Naibin\",\"doi\":\"10.1080/107691897229504\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The quantitative structure-activity relationships between acute toxicity of 88 general pollutants, such as phenols, alcohols, alkanes, alkenes and alkenes, in organic industrial waste to Daphnia magna (24-h IC50) and 8 molecular descriptors are studied by an expert system approach. It shows that the correct classification rate reaches 95% in a training set including 68 compounds, and the correct prediction rate is about 90% in predicting set including 20 compounds. Some rules used in the expert system are interpreted by calculating quantum chemistry parameters, E lumo and E homo.\",\"PeriodicalId\":87425,\"journal\":{\"name\":\"Toxic substance mechanisms\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1997-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Toxic substance mechanisms\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1080/107691897229504\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Toxic substance mechanisms","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/107691897229504","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 3
摘要
采用专家系统方法研究了有机工业废水中酚类、醇类、烷烃类、烯烃类等88种常见污染物对大水蚤(24 h IC50)的急性毒性与8种分子描述符的定量构效关系。结果表明，在包含68个化合物的训练集上，正确分类率达到95%，在包含20个化合物的预测集上，正确预测率约为90%。通过计算量子化学参数、E lumo和E homo来解释专家系统中使用的一些规则。
STUDY ON QSAR FOR GENERAL POLLUTANTS IN ORGANIC INDUSTRIAL WASTE
The quantitative structure-activity relationships between acute toxicity of 88 general pollutants, such as phenols, alcohols, alkanes, alkenes and alkenes, in organic industrial waste to Daphnia magna (24-h IC50) and 8 molecular descriptors are studied by an expert system approach. It shows that the correct classification rate reaches 95% in a training set including 68 compounds, and the correct prediction rate is about 90% in predicting set including 20 compounds. Some rules used in the expert system are interpreted by calculating quantum chemistry parameters, E lumo and E homo.
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