Modeling pesticides toxicity to Sheepshead minnow using QSAR

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 中国科学院环境生物技术重点实验室

	Modeling pesticides toxicity to Sheepshead minnow using QSAR
	Yang, Lu; Wang, Yinghuan; Hao, Weiyu; Chang, Jing; Pan, Yifan; Li, Jianzhong; Wang, Huili
刊名	ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
	2020-04-15
卷号	193 页码:1-9
关键词	QSAR Sheepshead minnow Ecotoxicity Pesticides
ISSN号	0147-6513
英文摘要	Nowadays, the environmental risk caused by the widespread use of pesticides and their ubiquitous residuals has received more and more attention in academia and regulatory agencies. Due to the large number of pesticides used in agriculture and their adverse effects on all living organisms and the numerous end-points, it is necessary to employ the in silico tools to quickly highlight hazardous pesticides. In this study, we have evaluated the toxicity of pesticides against Sheepshead minnow with the Quantitative Structure-Activity Relationship (QSAR) approach. The models for the specific-type (insecticides, herbicides and fungicides) as well as the general-type (combing all the specific-type pesticides and some microbicides, nematicides, etc.) pesticides were developed using the Genetic Algorithm and the Multiple Linear Regression method, subsequently validated with various metrics. The validation results suggested that the obtained models were highly robust, externally predictive and characterized by a broad applicability domain. Considering the modeling descriptors, the toxicity of pesticides would increase with the lipophilicity and decrease with the polarity and hydrophilicity. Most electrotopological state descriptors contribute negatively to the toxicity, while the influence of topological structure descriptors mainly depends on the physiochemical information they encode. The models proposed in this paper would be useful in filling the data gaps, prioritizing and then focusing experiments on more hazardous pesticides.
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/45187]
专题	生态环境研究中心_中国科学院环境生物技术重点实验室
推荐引用方式 GB/T 7714	Yang, Lu,Wang, Yinghuan,Hao, Weiyu,et al. Modeling pesticides toxicity to Sheepshead minnow using QSAR[J]. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,2020,193:1-9.
APA	Yang, Lu.,Wang, Yinghuan.,Hao, Weiyu.,Chang, Jing.,Pan, Yifan.,...&Wang, Huili.(2020).Modeling pesticides toxicity to Sheepshead minnow using QSAR.ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,193,1-9.
MLA	Yang, Lu,et al."Modeling pesticides toxicity to Sheepshead minnow using QSAR".ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY 193(2020):1-9.