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基于区间活性数据的定量结构-活性关系

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赵劲松. 基于区间活性数据的定量结构-活性关系[J]. 环境化学, 2013, 32(7): 1188-1193. doi: 10.7524/j.issn.0254-6108.2013.07.009
引用本文: 赵劲松. 基于区间活性数据的定量结构-活性关系[J]. 环境化学, 2013, 32(7): 1188-1193. doi: 10.7524/j.issn.0254-6108.2013.07.009
shu
ZHAO Jinsong. Quantitative structure-activity relationship based on the interval censored data[J]. Environmental Chemistry, 2013, 32(7): 1188-1193. doi: 10.7524/j.issn.0254-6108.2013.07.009
Citation: ZHAO Jinsong. Quantitative structure-activity relationship based on the interval censored data[J]. Environmental Chemistry, 2013, 32(7): 1188-1193. doi: 10.7524/j.issn.0254-6108.2013.07.009
shu

基于区间活性数据的定量结构-活性关系

  • 1.

    农业部长江中下游耕地保育重点实验室,华中农业大学资源与环境学院, 武汉, 430070

  • 基金项目:

    国家自然科学基金(40601085)

    中央高校基本科研业务费专项资金(2012ZYTS031)资助.

Quantitative structure-activity relationship based on the interval censored data

  • 1.

    Key Laboratory of Arable Land Conservation (Middle and Lower Reaches of Yangtse River), Ministry of Agriculture, College of Resources and Environment, Huazhong Agricultural University, Wuhan, 430070, China

  • Fund Project:

  • 摘要: 利用贝叶斯统计方法构建了基于区间活性数据的取代苯胺和苯酚类化合物对大型溞(Daphnia magna)24 h急性毒性的定量结构-活性关系模型,并与基于平均数和中位数的点估计活性数据的定量结构-活性关系模型进行了比较.结果表明,前者可以充分利用化合物的活性数据信息,模型具有更好的拟合效果与预测能力以及较宽的应用范围.基于区间活性数据的定量结构-活性关系模型可为生态风险评价等提供更加可靠的预测数据.
    Abstract: In this study, by using Bayesian statistical analysis, quantitative structure-activity relationship (QSAR) models of substituted anilines and phenols for Daphnia magna were developed based on the interval censored data of 24 h acute toxicities. They were compared with QSAR models built from the point estimation, i.e., the mean and median of the interval censored dataset. The results showed that the former QSAR models could effectively use the biological activity information of specific compounds, and therefore had a better goodness-of-fit and predictive ability, and a wider range of applications. QSAR model based on the interval censored data could provide a more reliable predicted biological activity for the ecological risk assessment.
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  • 收稿日期:  2013-02-27
赵劲松. 基于区间活性数据的定量结构-活性关系[J]. 环境化学, 2013, 32(7): 1188-1193. doi: 10.7524/j.issn.0254-6108.2013.07.009
引用本文: 赵劲松. 基于区间活性数据的定量结构-活性关系[J]. 环境化学, 2013, 32(7): 1188-1193. doi: 10.7524/j.issn.0254-6108.2013.07.009
shu
ZHAO Jinsong. Quantitative structure-activity relationship based on the interval censored data[J]. Environmental Chemistry, 2013, 32(7): 1188-1193. doi: 10.7524/j.issn.0254-6108.2013.07.009
Citation: ZHAO Jinsong. Quantitative structure-activity relationship based on the interval censored data[J]. Environmental Chemistry, 2013, 32(7): 1188-1193. doi: 10.7524/j.issn.0254-6108.2013.07.009
shu

基于区间活性数据的定量结构-活性关系

  • 1. 农业部长江中下游耕地保育重点实验室,华中农业大学资源与环境学院, 武汉, 430070
  • 收稿日期:  2013-02-27
基金项目:

国家自然科学基金(40601085)

中央高校基本科研业务费专项资金(2012ZYTS031)资助.

摘要: 利用贝叶斯统计方法构建了基于区间活性数据的取代苯胺和苯酚类化合物对大型溞(Daphnia magna)24 h急性毒性的定量结构-活性关系模型,并与基于平均数和中位数的点估计活性数据的定量结构-活性关系模型进行了比较.结果表明,前者可以充分利用化合物的活性数据信息,模型具有更好的拟合效果与预测能力以及较宽的应用范围.基于区间活性数据的定量结构-活性关系模型可为生态风险评价等提供更加可靠的预测数据.

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