A benchmark for Monte Carlo simulations in gamma-ray spectrometry Part II: True coincidence summing correction factors.

The goal of this study is to provide a benchmark for the use of Monte Carlo simulation when applied to coincidence summing corrections. The examples are based on simple geometries: two types of germanium detectors and four kinds of sources, to mimic eight typical measurement conditions. The coincidence corrective factors are computed for four radionuclides. The exercise input files and calculation results with practical recommendations are made available for new users on a dedicated webpage.

Application of the sum-peak method to activity standardizations of extended 60Co sources.

The sum-peak method was successfully applied to the determination of the activity of extended (60)Co sources measured on a HPGe detector. Monte Carlo simulations were used to account for the effects of the spatial variation of the efficiency across the sample volume and for the angular correlations between the emitted gamma rays. The determined activities agree with the reference values within a range of 1.0%.

An intercomparison of Monte Carlo codes used in gamma-ray spectrometry.

In an intercomparison exercise, the Monte Carlo codes most commonly used in gamma-ray spectrometry today were compared with each other in order to gauge the differences between them in terms of typical applications. No reference was made to experimental data; instead, the aim was to confront the codes with each other, as they were applied to the calculation of full-energy-peak and total efficiencies. Surprising differences between the results of different codes were revealed.

Twenty-year follow-up study of radiocesium migration in soil.

The profile of (137)Cs present in undisturbed soil due to the Chernobyl accident was measured repeatedly for approximately 20 y. The vertical migration of (137)Cs in soil is a very slow process. The mean vertical migration velocity is estimated at approximately 0.1-0.2 cm y(-1). A method based on in situ gamma spectrometry measurements and Monte Carlo computations, aimed at estimating the profile of (137)Cs without performing any soil sampling, is investigated.

Monte Carlo calculation of entire in situ gamma-ray spectra.

We present a method for the synthesis of entire in situ gamma-ray spectra based on Monte Carlo calculations and measured data that characterize the detector properties. The method can serve for the determination of the effective depth of 137Cs in soil based on the information contained in the low-energy part of an in situ spectrum. Effective depth is defined as the depth of a plane distribution of 137Cs beneath the surface that reproduces the fluence energy and angular distribution at 1 m above the ground of gamma rays belonging to the real 137Cs distributions. We managed to reproduce the measured in situ spectra with our method and to demonstrate that the method allows the determination of the effective depth of 137Cs with a precision of 10(-2) m. The method requires minimal experimental characterization of the detector and is not sensitive to the details of the detector model and the soil composition and density employed in the Monte Carlo calculations.

Monte Carlo calculations of the total-to-peak ratio in gamma-ray spectrometry

Monte Carlo calculations of the total-to-peak ratio for a coaxial closed end n-type gamma-ray detector were performed and the results compared to the measured values. Whereas reasonable agreement between the calculated and measured spatial dependencies was achieved, the calculation overestimates the absolute experimental values by about 10%. The spatial dependence of the total-to-peak ratio is discussed in terms of detector geometry.

Strategies toward predicting peptide cellular permeability from computed molecular descriptors.

The therapeutic efficacy of an orally administered drug is dictated not only by its pharmacological properties such as potency and selectivity, but also its pharmacokinetic properties such as its access to the site of activity. Thorough evaluation of the physicochemical and biological barriers to drug delivery is essential to the selection and successful development of drug candidates. We have demonstrated previously that cellular permeability, as a primary component of drug delivery, is principally dependent upon the desolvation potential of the polar functionalities in the molecule and, secondarily, upon the solute lipophilicity [Conradi, R.A., Hilgers, A.R., Ho, N.F.H., Burton, P.S. (1992). The influence of peptide structure on transport across Caco-2 cells. II. Peptide bond modification which results in improved permeability. Pharm. Res. 9, 473-479]. Increasingly sophisticated computational methods are becoming available for describing molecular structural features proposed to correlate with such molecular physicochemical determinants of permeability. Herein we examine the relationships of various computationally derived molecular geometric descriptors for a set of peptides and peptidomimetics, in the context of experimentally measured hydrogen-bond potentials and lipophilicities, with their cellular permeabilities. These descriptors include molecular volume, polar and non-polar surface areas and projected molecular cross-sectional areas. Particular attention is paid to the roles of solvation treatments and other computational factors in descriptor generation, deconvolution of cellular transport mechanisms and statistical analyses of the resulting data for the development of valid, structure-based and mechanistically meaningful models of cellular permeability. No significant correlation of cellular permeability with computed descriptors was found. This was primarily because of our inability to identify surrogates for hydrogen-bond desolvation potential for the solutes from among these descriptors.

Monte Carlo determination of gamma-ray dose rate with the GEANT system.

Conversion factors for the dose rate 1 m above the ground level from the measured activities for different gamma-ray emitters in soil are calculated using the Monte Carlo method. The calculations are based on the GEANT system developed at CERN, Geneva. Results for the uniform and surface distribution of the emitters in the soil are given for gamma-ray energies in the interval between 20 keV and 3 MeV. They are similar to those of the recent report of ICRU that indicates that GEANT system is suitable for application in health physics problems. For 137Cs the dose rates for plane sources at different depths are given, which allow for the calculation of the dose rate for any depth distribution of the activity in the soil.