An in silico expert system for the identification of eye irritants

This report describes development of an in silico, expert rule-based method for the classification of chemicals into irritants or non-irritants to eye, as defined by the Draize test. This method was developed to screen data-poor cosmetic ingredient chemicals for eye irritancy potential, which is based upon exclusion rules of five physicochemical properties – molecular weight (MW), hydrophobicity (log P), number of hydrogen bond donors (HBD), number of hydrogen bond acceptors (HBA) and polarizability (Pol). These rules were developed using the ADMET Predictor software and a dataset of 917 eye irritant chemicals. The dataset was divided into 826 (90%) chemicals used for training set and 91 (10%) chemicals used for external validation set (every 10th chemical sorted by molecular weight). The sensitivity of these rules for the training and validation sets was 72.3% and 71.4%, respectively. These rules were also validated for their specificity using an external validation set of 2011 non-irritant chemicals to the eye. The specificity for this validation set was revealed as 77.3%. This method facilitates rapid screening and prioritization of data poor chemicals that are unlikely to be tested for eye irritancy in the Draize test.     

High-resolution in vivo imaging of blood vessels without labeling

We demonstrate that both oxyhemoglobin and deoxyhemoglobin have sequential two-color, two-photon absorption properties that can serve as endogenous contrasts in microvasculature imaging. Using a sensitive modulation transfer technique, we are able to image hemoglobin in red blood cells with micrometer resolution, both in vitro and in vivo. We show that excellent contrast from hemoglobin without any labeling can be obtained in tissue.     

Surface activity and self-aggregation ability of three cationic quaternized aminocalix[4]arenes

The self-aggregation ability of three amphiphilic cationic calix[4]arenes possessing four quaternary amino groups (aminoCAs) was investigated using a variety of methods. All of the studied compounds possess high aggregation ability. Their critical aggregation concentration (CAC) values in water are in the 0.0009–0.04 % (w/v) concentration range. Several size populations of aggregates were detected by DLS for all three CAs, and restructuring of aggregates was observed to be dependent on concentration. Particles formed above CAC were attributed to formation of vesicular structures (vesicles). The coexistence of other type of aggregates (presumably micelles) with vesicles was observed in the aqueous solution of CAs 2 and 3 from concentrations of 0.5 and 0.8 % (w/v), respectively. The filtration procedure was found to be a significant factor since the obtained data from filtered and unfiltered samples was different. The particle sizes obtained by TEM measurements were somewhat correlated with the DLS data for unfiltered CAs solutions. An analysis of the aggregate composition was undertaken by a size-exclusion method using semi-permeable cellophane membranes with different MWCO. A negative deviation from linearity of permeability flux profile starting from 0.8 % (w/v) concentration of donor phase indicated that the fraction of large aggregates at this point is significant enough that the molecules could not easily permeate through the membranes.     

Characterization of the raw essential oil eugenol extracted from <Emphasis Type="Italic">Syzygium</Emphasis> <Emphasis Type="Italic">aromaticum</Emphasis> L.

Eugenol is the main volatile compound extracted oil from clove bud, Syzygium aromaticum L., and used in traditional medicine, as a bactericide, fungicide, anesthetic, and others. Its extraction was performed using hydrodistillation which is the most common extraction technique. Its components and thermal behavior were evaluated using gas chromatography (GC) and differential scanning calorimetry (DSC), which provide a better characterization of these natural compounds. This extracted product was compared to the standard eugenol results. The GC results suggested ~90% eugenol was found in the total extracted oil, and some of its boiling characteristics were 270.1 °C for peak temperature and 244.1 J g⁻¹ for the enthalpy variation. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

Self-collimation and beam splitting in low-index photonic crystals

We study self-collimation and beam splitting in low-refractive-index photonic crystals created within chalcogenide glass. We propose a beam splitter structure that allows direct experimental verification of photonic-crystal effects at optical wavelengths in a straightforward and definitive manner. The beam splitter provides angular separation of 90° using a highly compact spatial footprint, thus delivering direct application in highly integrated photonic devices.     

The3He(γ,2p)n reaction for Eγ=80-170MeV

The cross section for the³He(γ, 2p) reaction has been measured in a complete kinematics experiment in the energy rangeE _γ=80–170 MeV, forθ _P1=θ _P2=90°. This configuration was selected in order to investigate the role of proton-proton final state interactions in the three-body breakup process. The measured proton spectra are seen to be consistent with a prediction using the Watson-Migdal formalism. The magnitude of the observed cross section clearly indicates an enhancement over phase space, presumably due to the strong proton-proton interaction in the final state. The experimental results agree, within their limited statistical accuracy, with a theoretical calculation which includes this effect.     

Is there a universal scale of time?

The assumption that the same universal scale of time applies for different physical laws depends uponthe hypothesis that there is a unique universal scale of time in the universe. Intrinsic to that hypothesis is the assumption that if extraneous factors that affect physical clocks and processes that run on different physical principles could be removed, all clocks are synchronizable with one another. The consequences of that hypothesis not being true are considered. It was found thatclock asynchrony implies that: (1) a mass variation theory is probable; (2) there is a need for multiple clocks; and (3) t in the equations of physics is referring to clocks rather than time such that the properties of time are reduced to its direction (as characterized by thermodynamics and cosmology).     

Proton spectra from the 6,7Li(γ,p) 5,6He reactions at Eγ = 60 MeV

The ${}^{\mathrm{6,7}}\text{Li}\text{(γ,}\text{p}\text{)}$ reactions have been investigated for E_γ = 60 MeV. Excitation of residual (1p)^?1 and (1s)^?1 hole states is evident from the proton spectra measured at ?_p = 45°. The data are compared with a theoretical calculation which includes short-range correlations.     

High resolution Ne KLL Auger spectra produced by H+ and He+ bombardment

Ne KLL Auger satellite lines are measured with an energy resolution of 0.02% FWHM. The relative intensities of initial 2p vacancy satellite lines are observed to be four times larger with He⁺ than with H⁺ bombardment. The He⁺ beam also produces new satellite lines which are assigned to double initial 2p vacancies.     

Spin squeezing and quantum correlations

We discuss the notion of spin squeezing considering two mutually exclusive classes of spin-s states, namely, oriented and non-oriented states. Our analysis shows that the oriented states are not squeezed while non-oriented states exhibit squeezing. We also present a new scheme for construction of spin-s states using 2s spinors oriented along different axes. Taking the case of s=1, we show that the ‘non-oriented’ nature and hence squeezing arise from the intrinsic quantum correlations that exist among the spinors in the coupled state.