CAJ | 학술논문

目的：探讨基于偏最小二乘法(PLS)的定量构效关系(QSAR)模型(即PLS-QSAR模型)在纳米金属氧化物细菌毒性预测中的应用策略，为同类毒理学研究提供新的方法学选择。方法：应用PLS-QSAR模型分析纳米金属氧化物的结构描述符与细菌毒性之间的关系，分别采用3种主成分确定方法和4种变量选择方法建立模型，并对所建模型进行内部验证和外部验证，评价模型的预测能力和可解释性，以确定最优模型。结果：结合变量重要性指标(VIP)和交叉验证指标的向前变量选择法(FPVQ)和基于检验的主成分222确定方法(CVtest)得到的模型，拟合能力(R=0.974)、稳定性(Q CV=0.951)、预测能力(Q EXT=0.775)方面均较好。结论：PLS-QSAR模型可作为一个重要的方法用于纳米金属氧化物的毒性预测，对于变量选择和主成分确定的策略需要结合数据特征具体探讨。
목적：탐토기우편최소이승법(PLS)적정량구효관계(QSAR)모형(즉PLS-QSAR모형)재납미금속양화물세균독성예측중적응용책략，위동류독이학연구제공신적방법학선택。방법：응용PLS-QSAR모형분석납미금속양화물적결구묘술부여세균독성지간적관계，분별채용3충주성분학정방법화4충변량선택방법건립모형，병대소건모형진행내부험증화외부험증，평개모형적예측능력화가해석성，이학정최우모형。결과：결합변량중요성지표(VIP)화교차험증지표적향전변량선택법(FPVQ)화기우검험적주성분222학정방법(CVtest)득도적모형，의합능력(R=0.974)、은정성(Q CV=0.951)、예측능력(Q EXT=0.775)방면균교호。결론：PLS-QSAR모형가작위일개중요적방법용우납미금속양화물적독성예측，대우변량선택화주성분학정적책략수요결합수거특정구체탐토。
OBJECTIVE:To explore the application of partial least squares-quantities structure activity relationship (PLS-QSAR) model to predict the bacterial toxicity of nanometer metal oxide,in order to provide methodological support for toxicology research.METHODS:We built 12 models through 3 ways to determine principal components and 4 ways of variables selection from published data of nanometer metal oxide (EC50) and chose the best model based on internal and external validations.RESULTS:We chose the best model obtained using forward selection of variables combining variable importance in projection(VIP) and cross validation,and CVtest principle components 222determination. The model had the better fitness(R=0.974),stability (QCV=0.951) and prediction (QEXT=0.775). CONCLUSION:PLS-QSAR can be applied to predict the bacterial toxicity of nanometer metal oxide as an alternative method and it may b e w orthwhile to explore variable selections and determine number of principle component.