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您的检索式：作者名="LEVY Walkiria"
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| 1 | QSPR study about sampling rates of semipermeable membrane devices for monitoring of organochlorine pesticides in Alps air显示文摘Organochlorine pesticides (OCP) were monitored at the Weissfluhjoch site (Switzerland) and the top of Mt. Sonnblick (Austria) with a low volume active air sampler and semipermeable membrane devices (SPMD). The air sampling rates (Rair) of the SPMD for OCP were calculated. Statistical tests showed that there was no significant difference between Rair at the two different sampling sites. Quantitative structure-property relationship (QSPR) models of the Rair of the SPMD were developed for OCP using partial least square (PLS) regression. Quantum chemical descriptors computed by the semi-empirical PM6 method were used as predictor variables. The cumulative variance of the dependent variable explained by the PLS components and determined by cross-validation (Q2cum) was >0.818 for each optimal model. This indicates that the model has good predictive ability and robustness. The Rair of the SPMD for OCP is related to the total energy, the van der Waals area and the total dipole moment of the OCP molecules. The main factors governing Rair values of OCP are intermolecular interactions and the energy required for cavity-formation in dissolution of OCP into triolein of the SPMD. The linear correlation coefficient between predicted and experimental values were all >0.921. | ZHU XiuHua DING GuangHui LEVY Walkiria JAKOBI Gert OFFENTHALER Ivo MOCHE Wolfang WEISS Peter SCHRAMM Karl-Werner | 2011 | Chinese Science Bulletin2011，56，18： | 5 |
| 2 | 半透膜仪采集空气中多氯联苯采样速度与其结构和性质定量构效关系研究(英文)显示文摘根据MOPAC2009软件包中PM6算法得到的分子描述符研究半透膜仪(SPMDs)采集大气中多氯联苯(PCBs)采样速度(R_(air))的定量构效关系(QSPR)模型,并分析影响R_(air)的关键因素。以半经验PM6算法得到的分子量子化学描述符作为预测变量,采用偏最小二乘算法(PLS)构建了R_(air)的QSPR模型。根据交叉验证,所得到的最佳模型中PLS成分解释的因变量的累积变异(Q^2_(cum))为0.683,这表明该模型具有良好的预测能力和稳健性。通过外部验证和将实验测得的R_(air)与预测得到的R_(air)进行比较,对所构建模型的稳定性和可靠性进行了验证,结果表明无论是训练组还是预测组,其预测值与实测值间均具有较好的线性关系,线性相关系数均大于0.8376。对PCBs采样速度R_(air)的主要影响因素为PCBs与SPMDs中甘油三油酸酯分子间的相互作用大小和为将PCBs溶解在甘油三油酸酯中形成洞穴所需能量要求。 | 朱秀华 丁光辉 Walkiria Levy Karl-Werner Schramm 王炜 穆军 | 2011 | 计算机与应用化学2011，28，1： | 4 |
| 3 | Ca,Cd,Cu,Fe,Hg,Mn,Ni,Pb,Se,and Zn contents in baby foods from the EU market:Comparison of assessed infant intakes with the present safety limits for minerals and trace elements显示文摘 | Marchela Pandelova Walkiria Levy Lopez Bernhard Michalke | 2012 | Journal of Food Composition and Analysis2012，27，2： | 1 |
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