QSAR Model for Cytotoxicity of Silica Nanoparticles on Human Embryonic Kidney Cells¹

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• 作者：Serena Manganelli ; ^{serena.manganelli@marionegri.it" class="auth_mail" title="E-mail the corresponding author} ; Caterina Leone ; Andrey A. Toropov ; Alla P. Toropova ; Emilio Benfenati
• 关键词：nanoQSAR ; CORAL software ; silica nanoparticle ; cell viability ; quasi-SMILES
• 刊名：Materials Today: Proceedings
• 出版年：2016
• 出版时间：2016
• 年：2016
• 卷：3
• 期：3
• 页码：847-854
• 全文大小：128 K

文摘

A predictive model for cytotoxicity of 20 and 50 nm silica nanoparticles has been built using so-called optimal descriptors as mathematical functions of size, concentration and exposure time. These parameters have been encoded into 31 combinations ‘concentration-exposure-size’. The calculation has been carried out by means of the CORAL software (d="intr0005" class="interref" data-locatorType="url" data-locatorKey="http://www.insilico.eu/coral/">http://www.insilico.eu/coral/) using three random splits of the obtained systems into training and test sets. The statistical quality of the best model for cell viability (%) of cultured human embryonic kidney cells (HEK293) exposed to different concentrations of silica nanoparticles measured by MTT assay is satisfactory.