| 基于QSAR模型的蒙特卡洛方法分析有机化学物质对大型蚤(Daphnia magna)的毒性 |
| |
| 作者姓名： | - |
| |
| 摘 要： | 本文建立一系列758种有机化合物对大型蚤(Daphnia magna)毒性的定量结构-活性关系(QSARs)。用简化的分子线性输入系统(SMILES)代表分子结构。用CORAL(关联和逻辑)软件作为工具来开发QSAR模型。这些模型使用蒙特卡罗方法建立，依据的原理是QSAR是一个“随机事件”，假设检验一组随机数据分布在可见的训练集和不可见的验证集。检验了三组分布于可见的训练、校准、测试集中的数据以及不可见的验证集。最佳模型的预测潜能，也就是其不可见的验证集的统计特征如下:n = 87,r2 = 0.8377,RMSE = 0.564。建议和讨论了所构建模型的机械解释和适用领域。
精选自Alla P. Toropova, Andrey A. Toropov, Aleksandar M. Veselinovi?, Jovana B. Veselinovi?, Danuta Leszczynska, Jerzy Leszczynski. Monte Carlo based QSAR models for toxicity of organic chemicals to Daphnia magna. Environmental Toxicology and Chemistry: Volume 35, Issue 11, pages 2691–2697, November 2016.
DOI: 10.1002/etc.3466
详情请见http://onlinelibrary.wiley.com/doi/10.1002/etc.3466/full
|
Monte Carlo based QSAR models for toxicity of organic chemicals to Daphnia magna |
| |
| -.Monte Carlo based QSAR models for toxicity of organic chemicals to Daphnia magna[J].Asian Journal of Ecotoxicology,2016,11(6). |
| |
| Authors: | Alla P Toropov Andrey A Toropov Aleksandar M Veselinovi? Jovana B Veselinovi? Danuta Leszczynsk Jerzy Leszczynski |
| |
| Institution: | 1. IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy
2. University of Ni?, Faculty of Medicine, Department of Chemistry, Ni?, Serbia
3. Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, Jackson, Mississippi, USA
4. Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, Jackson, Mississippi, USA |
| |
| Abstract: | |
| |
| Keywords: | Computational toxicology Ecological risk assessment Environmental toxicology Aquatic toxicology Organic contaminant |
|
| 点击此处可从《生态毒理学报》浏览原始摘要信息 |
| 点击此处可从《生态毒理学报》下载免费的PDF全文 |
|
