Quantitative structure-activity relationship (QSAR) models for nanomaterials (nano-QSAR) were developed to predict the cytotoxicity of 20 different types of multiwalled carbon nanotubes (MWCNTs) to human lung cells by using quasi-SMILES. The optimal descriptors, recorded as quasi-SMILES, were encoded to represent the physicochemical properties and experimental conditions for the MWCNTs from 276 data records collected from previously published studies. The quasi-SMILES used to build the optimal descriptors were (i) diameter, (ii) length, (iii) surface area, (iv) in vitro toxicity assay, (v) cell line, (vi) exposure time, and (vii) dose. The model calculations were performed by using the Monte Carlo method and computed with CORAL software ( www.insilico.eu/coral ). The quasi-SMILES-based nano-QSAR model provided satisfactory statistical results ( R for internal validation data sets: 0.60-0.80; R for external validation data sets: 0.81-0.88). The model showed potential for use in the estimation of human lung cell viability after exposure to MWCNTs with the following properties: diameter, 12-74 nm; length, 0.19-20.25 μm; surface area, 11.3-380.0 m/g; and dose, 0-200 ppm.

Integrated biochemical sensors based on Mach-Zehnder interferometers (MZIs) rely on the evanescent field detection principle to monitor the phase shift induced by a refractive index change on the surface of the sensing arm, providing a high sensitivity thanks to the long interaction length with the analyte. This paper presents an integrated refractive index and biochemical sensor based on a pair of balanced MZIs realized on silicon-on-insulator. The device includes a thermal phase modulator in one of the branches of each MZI to extract univocally the induced phase change by applying active phase detection based on the phase generated carrier technique. The direct modulation of the MZI results in a simple configuration of the sensor, only requiring a fixed wavelength laser and a photodetector, enabling the possibility of full monolithic integration. The results of refractive index measurements show a detection limit down to 4.88 × 10-7 RIU. Additionally, an immunoassay reports the binding of anti-bovine serum albumin (BSA) to BSA, with anti-BSA concentrations down to 33.33 nM. Index Terms-Optical sensors, chemical and biological sensors, photonic integrated circuits, interferometry, phase modulation. I. INTRODUCTION I N THE past decades, there has been a growing interest in integrated photonic biochemical sensors for a wide range of applications, such as clinical diagnosis, food safety and chemical and biological warfare surveillance [1]. In particular, silicon

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Objectives: Materials coming into contact with food may result in the migration of chemical substances into the food. To protect consumers from exposure, Regulation (EU) No. 10/2011 specifies the use of standard migration tests. Polyethylene terephthalate (PET), widely used for food packaging materials, has drawn the attention of researchers because unwanted migration of PET into food might occur when consumers reuse packaging material. The aim of this study was to predict and develop a migration model for two components, acetaldehyde and butyraldehyde in PET, into food simulants under conditions of changing pH and solvents, such as those observed in fermented foods like kimchi or sauerkraut.Methods: Using a migration model based on Fick's second law of diffusion in one dimension, the migration of acetaldehyde and butyraldehyde from PET into a simulant of fermented food at 20 °C over 10 days was evaluated. The simulant for fermented food was modelled as 10% ethanol for three days, followed by 3% acetic acid for seven days.Results: The migration of acetaldehyde into the 10% ethanol was 0.36 times that of a simulated fermented food system, while that of butyraldehyde was 1.34 times greater. These results may have been influenced by the chemical interactions among the migrants, polymers and simulants, as well as by the solubilities of the migrants in polymers and simulants. Conclusion:Because food simulants have a limited capacity to mimic real food systems under the current migration model, an appropriate simulant and migration test should be considered in the case of increasing acidity. Furthermore, since the accuracy of the worst-case estimation of migration predicted by the current model is severely limited under changing food conditions, food simulants and their interactions should be further investigated with respect to conservative migration modelling.