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Predictive toxicology

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https://www.readbyqxmd.com/read/28715209/comparison-of-the-predictive-performance-and-interpretability-of-random-forest-and-linear-models-on-benchmark-datasets
#1
Richard Liam Marchese Robinson, Anna Palczewska, Jan Palczewski, Nathan Kidley
The ability to interpret the predictions made by quantitative structure activity relationships (QSARs) offers a number of advantages. Whilst QSARs built using non-linear modelling approaches, such as the popular Random Forest algorithm, might sometimes be more predictive than those built using linear modelling approaches, their predictions have been perceived as difficult to interpret. However, a growing number of approaches have been proposed for interpreting non-linear QSAR models in general and Random Forest in particular...
July 17, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28712933/measuring-drug-absorption-improves-interpretation-of-behavioral-responses-in-a-larval-zebrafish-locomotor-assay-for-predicting-seizure-liability
#2
Steven Cassar, Laura Breidenbach, Amanda Olson, Xin Huang, Heather Britton, Clarissa Woody, Pankajkumar Sancheti, DeAnne Stolarik, Karsten Wicke, Katja Hempel, Bruce LeRoy
INTRODUCTION: Unanticipated effects on the central nervous system are a concern during new drug development. A larval zebrafish locomotor assay can reveal seizure liability of experimental molecules before testing in mammals. Relative absorption of compounds by larvae is lacking in prior reports of such assays; having those data may be valuable for interpreting seizure liability assay performance. METHODS: Twenty-eight reference drugs were tested at multiple dose levels in fish water and analyzed by a blinded investigator...
July 13, 2017: Journal of Pharmacological and Toxicological Methods
https://www.readbyqxmd.com/read/28706397/assessment-of-sperm-deoxyribose-nucleic-acid-fragmentation-using-sperm-chromatin-dispersion-assay
#3
Harsha Pratap, Suma Yekappa Hottigoudar, Kubera Siddappa Nichanahalli, Parkash Chand
The integrity of sperm deoxyribose nucleic acid (DNA) is one of the determinants that ensure normal fertilization, implantation, pregnancy, and the generation of a healthy progeny. Assessment of sperm DNA fragmentation has gained importance as a tool to provide significant information regarding sperm quality, and it can independently predict sperm fertilizing potential. The sperm chromatin dispersion (SCD) assay is one of the available techniques to detect sperm DNA damage with results comparable to the gold standard - Sperm Chromatin Structure Assay...
April 2017: Journal of Pharmacology & Pharmacotherapeutics
https://www.readbyqxmd.com/read/28704975/current-knowledge-on-the-use-of-computational-toxicology-in-hazard-assessment-of-metallic-engineered-nanomaterials
#4
REVIEW
Guangchao Chen, Willie Peijnenburg, Yinlong Xiao, Martina G Vijver
As listed by the European Chemicals Agency, the three elements in evaluating the hazards of engineered nanomaterials (ENMs) include the integration and evaluation of toxicity data, categorization and labeling of ENMs, and derivation of hazard threshold levels for human health and the environment. Assessing the hazards of ENMs solely based on laboratory tests is time-consuming, resource intensive, and constrained by ethical considerations. The adoption of computational toxicology into this task has recently become a priority...
July 12, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28699497/quantitative-structure-activity-relationships-of-aquatic-narcosis-a-review
#5
Chandana Adhikari, Bijay Kumar Mishra
BACKGROUND: Prior estimation of toxicity of each and every, existing and yet to be synthesized chemicals is a must to elude their adverse effect on the environment. Experimental determination of such parameters is time consuming, cost effective and above all it demands the sacrifice of many vertebrates. At this end the REACH regulations advocate for the use of non-testing predictive methods such as read-across, weight-of-evidence and QSAR (quantitative structure-activity relationship) techniques...
July 11, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28694970/increasing-evidence-indicates-low-bioaccumulation-of-carbon-nanotubes
#6
Rhema Bjorkland, David Tobias, Elijah J Petersen
As the production of carbon nanotubes (CNTs) expands, so might the potential for release into the environment. The possibility of bioaccumulation and toxicological effects has prompted research on their fate and potential ecological effects. For many organic chemicals, bioaccumulation properties are associated with lipid-water partitioning properties. However, predictions based on phase partitioning provide a poor fit for nanomaterials. In the absence of data on the bioaccumulation and other properties of CNTs, the Office of Pollution Prevention and Toxics (OPPT) within the US Environmental Protection Agency (EPA) subjects new pre-manufacture submissions for all nanomaterials to a higher-level review...
2017: Environmental Science. Nano
https://www.readbyqxmd.com/read/28692429/synthetic-cannabinoids-the-hidden-side-of-spice-drugs
#7
Nicholas Pintori, Barbara Loi, Maddalena Mereu
Spice drugs are herbal mixtures sprayed with synthetic cannabinoids designed to mimic the psychoactive ingredient in marijuana [Δ-tetrahydrocannabinol (Δ-THC)] and synthesized by introducing modifications to the chemical structure of parental compounds aiming to circumvent legal regulations. Synthetic cannabinoid use/abuse can be devastating as toxicological effects and adverse reactions cannot be entirely predicted and may vary with the dose, route of administration, individual vulnerability and concomitant intake with other drugs...
July 7, 2017: Behavioural Pharmacology
https://www.readbyqxmd.com/read/28686651/a-preliminary-approach-to-quantifying-the-overall-environmental-risks-posed-by-development-projects-during-environmental-impact-assessment
#8
Sam Nicol, Iadine Chadès
Environmental impact assessment (EIA) is used globally to manage the impacts of development projects on the environment, so there is an imperative to demonstrate that it can effectively identify risky projects. However, despite the widespread use of quantitative predictive risk models in areas such as toxicology, ecosystem modelling and water quality, the use of predictive risk tools to assess the overall expected environmental impacts of major construction and development proposals is comparatively rare. A risk-based approach has many potential advantages, including improved prediction and attribution of cause and effect; sensitivity analysis; continual learning; and optimal resource allocation...
2017: PloS One
https://www.readbyqxmd.com/read/28683894/alcohol-and-drug-toxicology-screens-at-time-of-hospitalization-do-not-predict-ptsd-or-depression-after-traumatic-injury
#9
Cory McLaughlin, Nathan T Kearns, Monica Bennett, Jacob W Roden-Foreman, Kenleigh Roden-Foreman, Evan Elizabeth Rainey, Geoffrey Funk, Mark B Powers, Ann Marie Warren
BACKGROUND: Identifying risk factors for the development of PTSD and depression is critical for intervention and recovery after injury. Given research linking toxicology screens and substance use and the evidenced relationship between substance misuse and distress, the current study aimed to gauge the predictive value of toxicology testing on PTSD and depression. METHODS: Patients admitted to a Level I Trauma Center (N = 379) completed the PC-PTSD, PCL-C, and PHQ-8 at baseline, 3, 6, and 12 months...
July 1, 2017: American Journal of Surgery
https://www.readbyqxmd.com/read/28679766/sym015-a-highly-efficacious-antibody-mixture-against-met-amplified-tumors
#10
Thomas Tuxen Poulsen, Michael M Grandal, Niels Jørgen Ø Skartved, Rikke Hald, Lene Alifrangis, Klaus Koefoed, Trine Lindsted, Camilla Fröhlich, Sofie Ellebæk Pollmann, Karsten W Eriksen, Anna Dahlman, Helle J Jacobsen, Thomas Bouquin, Mikkel Wandahl Pedersen, Ivan D Horak, Johan Lantto, Michael Kragh
<span style="text-decoration: underline;">Purpose:</span> Activation of the receptor tyrosine kinase MET is associated with poor clinical outcome in certain cancers. To target MET more effectively, we developed an antagonistic antibody mixture, Sym015, consisting of two humanized monoclonal antibodies directed against non-overlapping epitopes of MET. <p><span style="text-decoration: underline;">Experimental Design/Results:</span> We screened a large panel of well-annotated human cancer cell lines and identified a subset with highly elevated MET expression...
July 5, 2017: Clinical Cancer Research: An Official Journal of the American Association for Cancer Research
https://www.readbyqxmd.com/read/28679482/colour-spectrum-and-resin-type-determine-the-concentration-and-composition-of-polycyclic-aromatic-hydrocarbons-pahs-in-plastic-pellets
#11
Mara Fisner, Alessandra Majer, Satie Taniguchi, Márcia Bícego, Alexander Turra, Daniel Gorman
This study assessed the concentration and composition of Polycyclic Aromatic Hydrocarbons (PAHs) in plastic pellets, collected from sandy beaches and considered different resin and colour tones. Results showed that polyethylene pellets, while displaying a greater range of total PAH concentrations did not differ significantly from polypropylene pellets. More importantly, both resin types demonstrated predictable increases in total PAH across a spectrum of darkening colour tones. Multivariate comparisons of 36 PAH groups, further showed considerable variability across resin type and colour, with lighter coloured pellets comprising lower molecular weight, while darker pellets contained higher weight PAHs...
July 3, 2017: Marine Pollution Bulletin
https://www.readbyqxmd.com/read/28672837/in-silico-study-of-the-pharmacologic-properties-and-cytotoxicity-pathways-in-cancer-cells-of-various-indolylquinone-analogues-of-perezone
#12
René Escobedo-González, Claudia Lucia Vargas-Requena, Edgar Moyers-Montoya, Juan Manuel Aceves-Hernández, María Inés Nicolás-Vázquez, René Miranda-Ruvalcaba
Several indolylquinone analogues of perezone, a natural sesquiterpene quinone, were characterized in this work by theoretical methods. In addition, some physicochemical, toxicological and metabolic properties were predicted using bioinformatics software. The predicted physicochemical properties are in agreement with the solubility and cLogP values, the penetration across the cell membrane, and absorption values, as well as with a possible apoptosis-activated mechanism of cytotoxic action. The toxicological predictions suggest no mutagenic, tumorigenic or reproductive effects of the four target molecules...
June 25, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28672174/characterization-of-small-spored-alternaria-from-argentinean-crops-through-a-polyphasic-approach
#13
Lucía da Cruz Cabral, Marcela Rodriguero, Sebastián Stenglein, Kristian Fog Nielsen, Andrea Patriarca
Small-spored Alternaria have been isolated from a wide variety of food crops, causing both economic losses and human health risk due to the metabolites produced. Their taxonomy has been discussed widely, but no scientific consensus has been established in this field to date. Argentina is a major exporter of agricultural products, so it is essential to thoroughly understand the physiological behaviour of this pathogen in a food safety context. Thus, the objective of this work was to characterize small-spored Alternaria spp...
June 27, 2017: International Journal of Food Microbiology
https://www.readbyqxmd.com/read/28668334/a-retrospective-analysis-of-in-vivo-eye-irritation-skin-irritation-and-skin-sensitisation-studies-with-agrochemical-formulations-setting-the-scene-for-development-of-alternative-strategies
#14
M Corvaro, S Gehen, K Andrews, R Chatfield, F Macleod, J Mehta
Analysis of the prevalence of health effects in large scale databases is key in defining testing strategies within the context of Integrated Approaches on Testing and Assessment (IATA), and is relevant to drive policy changes in existing regulatory toxicology frameworks towards non-animal approaches. A retrospective analysis of existing results from in vivo skin irritation, eye irritation, and skin sensitisation studies on a database of 223 agrochemical formulations is herein published. For skin or eye effects, high prevalence of mild to non-irritant formulations (i...
June 28, 2017: Regulatory Toxicology and Pharmacology: RTP
https://www.readbyqxmd.com/read/28666377/a-mechanistic-model-for-predicting-lung-inflammogenicity-of-oxide-nanoparticles
#15
Enrico Burello
This study presents a mechanistic model for identifying oxide nanoparticles that induce a high level of neutrophils in the bronchoalveolar lavage fluid, an important marker for lung inflammogenicity. The model is based on 4 nanoparticles' physicochemical properties, i.e. the reactivity, surface charge, wettability, and dissolution.First, I calculate these properties and show that theoretical values reproduce acceptably the experimental measurements. Then, I combine these properties with mechanistic knowledge to build a classification model for the prediction of acute in vivo lung inflammogenicity, measured as the total number of polymorphonuclear neutrophils...
June 28, 2017: Toxicological Sciences: An Official Journal of the Society of Toxicology
https://www.readbyqxmd.com/read/28663056/from-in-vitro-to-in-vivo-integration-of-the-virtual-cell-based-assay-with-physiologically-based-kinetic-modelling
#16
Alicia Paini, Jose Vicente Sala Benito, Jos Bessems, Andrew P Worth
Physiologically based kinetic (PBK) models and the virtual cell based assay can be linked to form so called physiologically based dynamic (PBD) models. This study illustrates the development and application of a PBK model for prediction of estragole-induced DNA adduct formation and hepatotoxicity in humans. To address the hepatotoxicity, HepaRG cells were used as a surrogate for liver cells, with cell viability being used as the in vitro toxicological endpoint. Information on DNA adduct formation was taken from the literature...
June 27, 2017: Toxicology in Vitro: An International Journal Published in Association with BIBRA
https://www.readbyqxmd.com/read/28658972/programming-microphysiological-systems-for-children-s-health-protection
#17
T B Knudsen, B Klieforth, W Slikker
Microphysiological systems (MPS) and computer simulation models that recapitulate the underlying biology and toxicology of critical developmental transitions are emerging tools for developmental effects assessment of drugs/chemicals. Opportunities and challenges exist for their application to alternative, more public health relevant and efficient chemical toxicity testing methods. This is especially pertinent to children's health research and the evaluation of complex embryological and reproductive impacts of drug/chemical exposure...
January 1, 2017: Experimental Biology and Medicine
https://www.readbyqxmd.com/read/28647084/bioprinted-three-dimensional-human-tissues-for-toxicology-and-disease-modeling
#18
REVIEW
Deborah G Nguyen, Stephen L Pentoney
The high rate of attrition among clinical-stage therapies, due largely to an inability to predict human toxicity and/or efficacy, underscores the need for in vitro models that better recapitulate in vivo human biology. In much the same way that additive manufacturing has revolutionized the production of solid objects, three-dimensional (3D) bioprinting is enabling the automated production of more architecturally and functionally accurate in vitro tissue culture models. Here, we provide an overview of the most commonly used bioprinting approaches and how they are being used to generate complex in vitro tissues for use in toxicology and disease modeling research...
March 2017: Drug Discovery Today. Technologies
https://www.readbyqxmd.com/read/28646506/three-lessons-for-genetic-toxicology-from-baseball-analytics
#19
EDITORIAL
Stephen D Dertinger
In many respects the evolution of baseball statistics mirrors advances made in the field of genetic toxicology. From its inception, baseball and statistics have been inextricably linked. Generations of players and fans have used a number of relatively simple measurements to describe team and individual player's current performance, as well as for historical record-keeping purposes. Over the years, baseball analytics has progressed in several important ways. Early advances were based on deriving more meaningful metrics from simpler forerunners...
June 24, 2017: Environmental and Molecular Mutagenesis
https://www.readbyqxmd.com/read/28638154/-assessment-of-predictive-dermal-exposure-to-chemicals-in-the-work-environment
#20
Agnieszka Jankowska, Sławomir Czerczak, Małgorzata Kupczewska-Dobecka
Assessment of dermal exposure to chemicals in the work environment is problematic, mainly as a result of the lack of measurement data on occupational exposure to chemicals. Due to common prevalence of occupational skin exposure and its health consequences it is necessary to look for efficient solutions allowing for reliable exposure assessment. The aim of the study is to present predictive models used to assess non-measured dermal exposure, as well as to acquaint Polish users with the principles of the selected model functioning...
June 14, 2017: Medycyna Pracy
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