http://hdl.handle.net/10967/163 Fri, 27 Mar 2026 21:41:19 GMT 2026-03-27T21:41:19Z https://qsardb.org:443/repository/bitstream/id/cbd89775-8cc8-4a61-bbbd-25d50db262f6/ http://hdl.handle.net/10967/163 http://hdl.handle.net/10967/214 The production of nanomaterials increases every year exponentially and therefore the probability these novel materials that they could cause adverse outcomes for human health and the environment also expands rapidly. We proposed two types of mechanisms of toxic action that are collectively applied in a nano-QSAR model, which provides governance over the toxicity of metal oxide nanoparticles to the human keratinocyte cell line (HaCaT). The combined experimental–theoretical studies allowed the development of an interpretative nano-QSAR model describing the toxicity of 18 nano-metal oxides to the HaCaT cell line, which is a common in vitro model for keratinocyte response during toxic dermal exposure. The comparison of the toxicity of metal oxide nanoparticles to bacteria Escherichia coli (prokaryotic system) and a human keratinocyte cell line (eukaryotic system), resulted in the hypothesis that different modes of toxic action occur between prokaryotic and eukaryotic systems. Thu, 23 Jan 2020 13:07:47 GMT http://hdl.handle.net/10967/214 2020-01-23T13:07:47Z http://hdl.handle.net/10967/121 Logarithmic values of the subcooled liquid vapor pressure (log PL) were estimated for 1436 polychlorinated and polybrominated congeners of benzenes, biphenyls, dibenzo-p-dioxins, dibenzofurans, diphenyl ethers and naphthalenes by employing the Quantitative Structure-Property Relationships (QSPR) approach. The QSPR model developed with GA-PLS technique was characterized by satisfactory goodness-of-fit, robustness and the external predictive performance (R2_Y = 0.970, Q2_CV = 0.970, Q2_Ext = 0.966, RMSE_C = 0.21, RMSE_CV = 0.22 and RMSE_P = 0.22). The externally validated model has been applied to predict subcooled liquid vapor pressure of uninvestigated halogenated persistent organic pollutants. Moreover, a simple arithmetic relationship between logarithmic values of subcooled liquid vapor pressures in pairs of chloro- and bromo-analogues has been found. This relationship can be used for estimating log PL of a brominated compound, whenever log PL of its chlorinated counterpart is known, without necessity of performing any time-consuming computations. Fri, 24 Oct 2014 10:48:31 GMT http://hdl.handle.net/10967/121 2014-10-24T10:48:31Z http://hdl.handle.net/10967/119 It is expected that the number and variety of engineered nanoparticles will increase rapidly over the next few years, and there is a need for new methods to quickly test the potential toxicity of these materials. Because experimental evaluation of the safety of chemicals is expensive and time-consuming, computational methods have been found to be efficient alternatives for predicting the potential toxicity and environmental impact of new nanomaterials before mass production. Here, we show that the quantitative structure–activity relationship (QSAR) method commonly used to predict the physicochemical properties of chemical compounds can be applied to predict the toxicity of various metal oxides. Based on experimental testing, we have developed a model to describe the cytotoxicity of 17 different types of metal oxide nanoparticles to bacteria Escherichia coli. The model reliably predicts the toxicity of all considered compounds, and the methodology is expected to provide guidance for the future design of safe nanomaterials. Fri, 10 Oct 2014 08:36:39 GMT http://hdl.handle.net/10967/119 2014-10-10T08:36:39Z