1,462 research outputs found
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
Recommended from our members
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
Recommended from our members
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
Redescription and first records from Brazil of Diacyclops uruguayensis Kiefer (Crustacea, Copepoda, Cyclopidae)
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 modes of a light
field. Then the Bell-CHSH (Clauser, Horne, Shimony and Holt) inequality is
presented for the modes, each of which has a continuous degree of freedom.
Following Mermin's argument, it is demonstrated that for -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 , similarly to the usual -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
A comparison of trends in wastewater-based data and traditional epidemiological indicators of stimulant consumption in three locations
A comparison of trends in wastewater-based data and traditional epidemiological indicators of stimulant consumption in three locations
- …