From Molecular Descriptors to Intrinsic Fish Toxicity of Chemicals:An Alternative Approach to Chemical Prioritization

The European and U.S. chemical agencies have listed approximately 800k chemicals about which knowledge of potential risks to human health and the environment is lacking. Filling these data gaps experimentally is impossible, so in silico approaches and prediction are essential. Many existing models are however limited by assumptions (e.g., linearity and continuity) and small training sets. In this study, we present a supervised direct classification model that connects molecular descriptors to toxicity. Categories can be driven by either data (using k-means clustering) or defined by regulation. This was tested via 907 experimentally defined 96 h LC50 values for acute fish toxicity. Our classification model explained ≈90% of the variance in our data for the training set and ≈80% for the test set. This strategy gave a 5-fold decrease in the frequency of incorrect categorization compared to a quantitative structure-activity relationship (QSAR) regression model. Our model was subsequently employed to predict the toxicity categories of ≈32k chemicals. A comparison between the model-based applicability domain (AD) and the training set AD was performed, suggesting that the training set-based AD is a more adequate way to avoid extrapolation when using such models. The better performance of our direct classification model compared to that of QSAR methods makes this approach a viable tool for assessing the hazards and risks of chemicals

A comparative assessment of the economics of plutonium disposition

The US Department of Energy office of Fissile Materials Disposition (DOE/MD) has been evaluating three technologies for the disposition of approximately 50 metric tons of surplus plutonium from defense-related programs: reactors, immobilization, and deep boreholes. As part of the process supporting an early CY 1997 Record of Decision (ROD), a comprehensive assessment of technical viability, cost, and schedule has been conducted by DOE/MD and its national laboratory contractors. Oak Ridge National Laboratory has managed and coordinated the life-cycle cost (LCC) assessment effort for this program. This paper discusses the economic analysis methodology and the results prior to ROD. A secondary intent of the paper is to discuss major technical and economic issues that impact cost and schedule. To evaluate the economics of these technologies on an equitable basis, a set of cost-estimating guidelines and a common cost-estimating format were utilized by all three technology teams. This paper also includes the major economic analysis assumptions and the comparative constant-dollar and discounted-dollar LCCs

A comparative assessment of the economics of plutonium disposition including comparison with other nuclear fuel cycles

DOE has been evaluating three technologies for the disposition of approximately 50 metric tons of surplus plutonium from defense-related programs: reactors, immobilization, and deep boreholes. As part of the process supporting an early CY 1997 Record of Decision (ROD), a comprehensive assessment of technical viability, cost, and schedule has been conducted. Oak Ridge National Laboratory has managed and coordinated the life-cycle cost (LCC) assessment effort for this program. This paper discusses the economic analysis methodology and the results prior to ROD. Other objectives of the paper are to discuss major technical and economic issues that impact plutonium disposition cost and schedule. Also to compare the economics of a once-through weapons-derived MOX nuclear fuel cycle to other fuel cycles, such as those utilizing spent fuel reprocessing. To evaluate the economics of these technologies on an equitable basis, a set of cost estimating guidelines and a common cost-estimating format were utilized by all three technology teams. This paper also includes the major economic analysis assumptions and the comparative constant-dollar and discounted-dollar LCCs

Reaction-controlled diffusion: Monte Carlo simulations

We study the coupled two-species non-equilibrium reaction-controlled diffusion model introduced by Trimper et al. [Phys. Rev. E 62, 6071 (2000)] by means of detailed Monte Carlo simulations in one and two dimensions. Particles of type A may independently hop to an adjacent lattice site provided it is occupied by at least one B particle. The B particle species undergoes diffusion-limited reactions. In an active state with nonzero, essentially homogeneous B particle saturation density, the A species displays normal diffusion. In an inactive, absorbing phase with exponentially decaying B density, the A particles become localized. In situations with algebraic decay rho_B(t) ~ t^{-alpha_B}, as occuring either at a non-equilibrium continuous phase transition separating active and absorbing states, or in a power-law inactive phase, the A particles propagate subdiffusively with mean-square displacement ~ t^{1-alpha_A}. We find that within the accuracy of our simulation data, \alpha_A = \alpha_B as predicted by a simple mean-field approach. This remains true even in the presence of strong spatio-temporal fluctuations of the B density. However, in contrast with the mean-field results, our data yield a distinctly non-Gaussian A particle displacement distribution n_A(x,t) that obeys dynamic scaling and looks remarkably similar for the different processes investigated here. Fluctuations of effective diffusion rates cause a marked enhancement of n_A(x,t) at low displacements |x|, indicating a considerable fraction of practically localized A particles, as well as at large traversed distances.Comment: Revtex, 19 pages, 27 eps figures include

Greenberger-Horne-Zeilinger nonlocality for continuous variable systems

As a development of our previous work, this paper is concerned with the Greenberger-Horne-Zeilinger (GHZ) nonlocality for continuous variable cases. The discussion is based on the introduction of a pseudospin operator, which has the same algebra as the Pauli operator, for each of the $N$ modes of a light field. Then the Bell-CHSH (Clauser, Horne, Shimony and Holt) inequality is presented for the $N$ modes, each of which has a continuous degree of freedom. Following Mermin's argument, it is demonstrated that for $N$-mode parity-entangled GHZ states (in an infinite-dimensional Hilbert space) of the light field, the contradictions between quantum mechanics and local realism grow exponentially with $N$, similarly to the usual $N$-spin cases.Comment: RevTEX; comments are welcomed; new version with minor change

Complete solutions to the metric of spherically collapsing dust in an expanding spacetime with a cosmological constant

We present semi-analytical solutions to the background equations describing the Lema\^itre-Tolman-Bondi (LTB) metric as well as the homogeneous Friedmann equations, in the presence of dust, curvature and a cosmological constant Lambda. For none of the presented solutions any numerical integration has to be performed. All presented solutions are given for expanding and collapsing phases, preserving continuity in time and radius. Hence, these solutions describe the complete space time of a collapsing spherical object in an expanding universe. In the appendix we present for completeness a solution of the Friedmann equations in the additional presence of radiation, only valid for the Robertson-Walker metric.Comment: 23 pages, one figure. Numerical module for evaluation of the solutions released at http://web.physik.rwth-aachen.de/download/valkenburg/ColLambda/ Matches published version, published under Open Access. Note change of titl