藻类是水生食物网中主要的初级生产者,对水生生态系统的可持续性起着重要作用。随着社会发展、工业进步和人类活动,大量化学品被释放到水生环境中,对藻类产生了极大的威胁。若藻类受到危害势必会影响其他水生生物,因此有必要开展藻类的...藻类是水生食物网中主要的初级生产者,对水生生态系统的可持续性起着重要作用。随着社会发展、工业进步和人类活动,大量化学品被释放到水生环境中,对藻类产生了极大的威胁。若藻类受到危害势必会影响其他水生生物,因此有必要开展藻类的毒性评估。藻类的毒性评估需要大量的毒性数据,通过实验的方法获得水生毒性数据成本较高且比较耗时,定量构效关系(QSAR)是解决这类问题的一种良好的替代方法。本研究基于Web of Science与中国知网数据库文献中的53条急性毒性数据,利用极限梯度提升(XGB)算法和特征筛选方法建立了羊角月牙藻(Selenastrum capricornutum)急性毒性的QSAR模型。最优模型的训练集决定系数(R^(2)_(TR))达到了0.97,验证集决定系数(Q^(2)_(EXT))达到了0.78,留一法交叉验证系数(Q^(2)_(LOO))也达到了0.51,表明建立的QSAR模型具有较好的拟合优度、稳健性和预测能力。机理解释结果表明,化合物的拓扑电荷数、总原子序数和电负性是影响羊角月牙藻急性毒性的关键因素。在此基础上,采用建立的QSAR模型和EPI Suite分别预测了16种典型多环芳烃(PAHs)对藻类的急性毒性,并对其进行了毒性分级。研究结果为藻类的急性毒性数据的获取提供了一个高效预测工具,有利于加快化学品的水环境风险评估工作。展开更多
There exist severe metal pollutions along the Jiulongjiang estuary in South China. In order to unravel the biological eff ects caused by metal pollutions, proteomic responses were investigated by two-dimensional elect...There exist severe metal pollutions along the Jiulongjiang estuary in South China. In order to unravel the biological eff ects caused by metal pollutions, proteomic responses were investigated by two-dimensional electrophoresis-based proteomics in oysters Crassostrea sikamea from metal pollution sites, Jinshan (JS) and Baijiao (BJ), and a relatively clean site, Jiuzhen (JZ), along the Jiulongjiang estuary. Results indicated that metal pollutions mainly induced cellular injuries, oxidative and immune stresses, and disturbed ion homeostasis in oysters C . sikamea from both JS and BJ sites via diff erential pathways. Furthermore, metal pollution enhanced transcriptional initiation in oysters from JS site. In addition, the Cu and Fe pollution might be indicated by the 78 kDa glucose regulated protein and ferritin GF1 in oysters C . sikamea , respectively. The study confirms that proteomics is a promising approach to characterize the underlying mechanisms of responses to metal pollution in oysters.展开更多
文摘藻类是水生食物网中主要的初级生产者,对水生生态系统的可持续性起着重要作用。随着社会发展、工业进步和人类活动,大量化学品被释放到水生环境中,对藻类产生了极大的威胁。若藻类受到危害势必会影响其他水生生物,因此有必要开展藻类的毒性评估。藻类的毒性评估需要大量的毒性数据,通过实验的方法获得水生毒性数据成本较高且比较耗时,定量构效关系(QSAR)是解决这类问题的一种良好的替代方法。本研究基于Web of Science与中国知网数据库文献中的53条急性毒性数据,利用极限梯度提升(XGB)算法和特征筛选方法建立了羊角月牙藻(Selenastrum capricornutum)急性毒性的QSAR模型。最优模型的训练集决定系数(R^(2)_(TR))达到了0.97,验证集决定系数(Q^(2)_(EXT))达到了0.78,留一法交叉验证系数(Q^(2)_(LOO))也达到了0.51,表明建立的QSAR模型具有较好的拟合优度、稳健性和预测能力。机理解释结果表明,化合物的拓扑电荷数、总原子序数和电负性是影响羊角月牙藻急性毒性的关键因素。在此基础上,采用建立的QSAR模型和EPI Suite分别预测了16种典型多环芳烃(PAHs)对藻类的急性毒性,并对其进行了毒性分级。研究结果为藻类的急性毒性数据的获取提供了一个高效预测工具,有利于加快化学品的水环境风险评估工作。
基金Supported by the National Natural Science Foundation of China(Nos.41676114,21237004,41506138)the Qingdao National Laboratory for Marine Science and Technology(No.QNLM201701)the “Youth Innovation Promotion Association CAS”(No.2015169)
文摘There exist severe metal pollutions along the Jiulongjiang estuary in South China. In order to unravel the biological eff ects caused by metal pollutions, proteomic responses were investigated by two-dimensional electrophoresis-based proteomics in oysters Crassostrea sikamea from metal pollution sites, Jinshan (JS) and Baijiao (BJ), and a relatively clean site, Jiuzhen (JZ), along the Jiulongjiang estuary. Results indicated that metal pollutions mainly induced cellular injuries, oxidative and immune stresses, and disturbed ion homeostasis in oysters C . sikamea from both JS and BJ sites via diff erential pathways. Furthermore, metal pollution enhanced transcriptional initiation in oysters from JS site. In addition, the Cu and Fe pollution might be indicated by the 78 kDa glucose regulated protein and ferritin GF1 in oysters C . sikamea , respectively. The study confirms that proteomics is a promising approach to characterize the underlying mechanisms of responses to metal pollution in oysters.
