期刊
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
卷 22, 期 7-8, 页码 757-774出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/1062936X.2011.623317
关键词
Daphnia magna; acute toxicity; QSAR; molecular descriptors; best multi-linear regression
类别
资金
- Estonian Ministry for Education and Research [SF0140031Bs09]
- Estonian Science Foundation [7709]
Quantitative structure-activity relationship analysis and estimation of toxicological effects at lower-mid trophic levels provide first aid means to understand the toxicity of chemicals. Daphnia magna serves as a good starting point for such toxicity studies and is also recognized for regulatory use in estimating the risk of chemicals. The ECOTOX database was queried and analysed for available data and a homogenous subset of 253 compounds for the endpoint LC50 48 h was established. A four-parameter quantitative structure-activity relationship was derived (coefficient of determination, r(2) = 0.740) for half of the compounds and internally validated (leave-one-out cross-validated coefficient of determination, r(cv)(2) = 0.714; leave-many-out coefficient of determination, r(LMO)(2) = 0.738). External validation was carried out with the remaining half of the compounds (coefficient of determination for external validation, r(ext)(2) = 0.634). Two of the descriptors in the model (log P, average bonding information content) capture the structural characteristics describing penetration through bio-membranes. Another two descriptors (energy of highest occupied molecular orbital, weighted partial negative surface area) capture the electronic structural characteristics describing the interaction between the chemical and its hypothetic target in the cell. The applicability domain was subsequently analysed and discussed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据