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Predictive toxicology

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https://www.readbyqxmd.com/read/28436609/a-semi-automated-approach-to-create-purposeful-mechanistic-datasets-from-heterogeneous-data-data-mining-towards-the-in-silico-predictions-for-oestrogen-receptor-modulation-and-teratogenicity
#1
M Bashir Surfraz, Adrian Fowkes, Jeffrey P Plante
The need to find an alternative to costly animal studies for developmental and reproductive toxicity testing has shifted the focus considerably to the assessment of in vitro developmental toxicology models and the exploitation of pharmacological data for relevant molecular initiating events. We hereby demonstrate how automation can be applied successfully to handle heterogeneous oestrogen receptor data from ChEMBL. Applying expert-derived thresholds to specific bioactivities allowed an activity call to be attributed to each data entry...
April 24, 2017: Molecular Informatics
https://www.readbyqxmd.com/read/28435767/green-toxicology-a-strategy-for-sustainable-chemical-and-material-development
#2
EDITORIAL
Sarah E Crawford, Thomas Hartung, Henner Hollert, Björn Mathes, Bennard van Ravenzwaay, Thomas Steger-Hartmann, Christoph Studer, Harald F Krug
Green Toxicology refers to the application of predictive toxicology in the sustainable development and production of new less harmful materials and chemicals, subsequently reducing waste and exposure. Built upon the foundation of "Green Chemistry" and "Green Engineering", "Green Toxicology" aims to shape future manufacturing processes and safe synthesis of chemicals in terms of environmental and human health impacts. Being an integral part of Green Chemistry, the principles of Green Toxicology amplify the role of health-related aspects for the benefit of consumers and the environment, in addition to being economical for manufacturing companies...
2017: Environmental Sciences Europe
https://www.readbyqxmd.com/read/28428071/development-of-novel-in-silico-model-for-developmental-toxicity-assessment-by-using-na%C3%A3-ve-bayes-classifier-method
#3
Hui Zhang, Ji-Xia Ren, Yan-Li Kang, Peng Bo, Jun-Yu Liang, Lan Ding, Wei-Bao Kong, Ji Zhang
Toxicological testing associated with developmental toxicity endpoints are very expensive, time consuming and labor intensive. Thus, developing alternative approaches for developmental toxicity testing is an important and urgent task in the drug development filed. In this investigation, the naïve Bayes classifier was applied to develop a novel prediction model for developmental toxicity. The established prediction model was evaluated by the internal 5-fold cross validation and external test set. The overall prediction results for the internal 5-fold cross validation of the training set and external test set were 96...
April 18, 2017: Reproductive Toxicology
https://www.readbyqxmd.com/read/28426096/managing-the-sequence-specificity-of-antisense-oligonucleotides-in-drug-discovery
#4
Peter H Hagedorn, Bo R Hansen, Troels Koch, Morten Lindow
All drugs perturb the expression of many genes in the cells that are exposed to them. These gene expression changes can be divided into effects resulting from engaging the intended target and effects resulting from engaging unintended targets. For antisense oligonucleotides, developments in bioinformatics algorithms, and the quality of sequence databases, allow oligonucleotide sequences to be analyzed computationally, in terms of the predictability of their interactions with intended and unintended RNA targets...
March 17, 2017: Nucleic Acids Research
https://www.readbyqxmd.com/read/28414904/in-silico-prediction-of-chemicals-binding-to-aromatase-with-machine-learning-methods
#5
Hanwen Du, Yingchun Cai, Hongbin Yang, Hongxiao Zhang, Yuhan Xue, Guixia Liu, Yun Tang, Weihua Li
Environmental chemicals may affect endocrine systems through multiple mechanisms, one of which is via effects on aromatase (also known as CYP19A1), an enzyme critical for maintaining the normal balance of estrogens and androgens in the body. Therefore, rapid and efficient identification of aromatase-related endocrine disrupting chemicals (EDCs) is important for toxicology and environment risk assessment. In this study, on the basis of the Tox21 10K compound library, in silico classification models for predicting aromatase binders/non-binders were constructed by machine learning methods...
April 17, 2017: Chemical Research in Toxicology
https://www.readbyqxmd.com/read/28412168/facilitating-translational-nanomedicine-via-predictive-safety-assessment
#6
REVIEW
Vahid Mirshafiee, Wen Jiang, Bingbing Sun, Xiang Wang, Tian Xia
Extensive research on engineered nanomaterials (ENMs) has led to the development of numerous nano-based formulations for theranostic purposes. Although some nano-based drug delivery systems already exist on the market, growing numbers of newly designed ENMs exhibit improved physicochemical properties and are being assessed in preclinical stages. While these ENMs are designed to improve the efficacy of current nano-based therapeutic or imaging systems, it is necessary to thoroughly determine their safety profiles for successful clinical applications...
April 13, 2017: Molecular Therapy: the Journal of the American Society of Gene Therapy
https://www.readbyqxmd.com/read/28407174/opinion-versus-evidence-for-the-need-to-move-away-from-animal-testing
#7
Thomas Hartung
Science is based on facts and their discourse. Willingly or unwillingly, facts are mixed with opinion, i.e., views or judgments formed, not necessarily based on fact or knowledge. This is often necessary, where we have controversial facts or no definitive evidence yet, because we need to take decisions or have to prioritize. Evidence-based approaches aim at identifying the facts and their quality objectively and transparently; they are now increasingly embraced in toxicology, especially by employing systematic reviews, meta-analyses, quality scoring, risk-of-bias tools, etc...
2017: ALTEX
https://www.readbyqxmd.com/read/28403478/non-animal-approaches-for-toxicokinetics-in-risk-evaluations-of-food-chemicals
#8
Ans Punt, Ad A C M Peijnenburg, Ron L A P Hoogenboom, Hans Bouwmeester
The objective of the present work was to review the availability and predictive value of non-animal toxicokinetic approaches and to evaluate their current use in European risk evaluations of food contaminants, additives and food contact materials, as well as pesticides and medicines. Results revealed little use of quantitative animal or human kinetic data in risk evaluations of food chemicals, compared with pesticides and medicines. Risk evaluations of medicines provided sufficient in vivo kinetic data from different species to evaluate the predictive value of animal kinetic data for humans...
April 12, 2017: ALTEX
https://www.readbyqxmd.com/read/28401229/microengineered-biomimetic-ocular-models-for-ophthalmological-drug-development
#9
REVIEW
Zachary Estlack, Devasier Bennet, Ted Reid, Jungkyu Kim
Current ophthalmological drug discovery and testing methods have limitations and concerns regarding reliability, ethicality, and applicability. These drawbacks can be mitigated by developing biomimetic eye models through mathematical and experimental methods which are often referred to as "eye-on-a-chip" or "eye chip". These eye chip technologies emulate ocular physiology, anatomy, and microenvironmental conditions. Such models enable understanding of the fundamental biology, pharmacology, and toxicology mechanisms by investigating the pharmacokinetics and pharmacodynamics of various candidate drugs under ocular anatomical and physiological conditions without animal models...
April 12, 2017: Lab on a Chip
https://www.readbyqxmd.com/read/28389280/in-vitro-safety-and-efficacy-evaluations-of-a-complex-botanical-mixture-of-eugenia-dysenterica-dc-myrtaceae-prospects-for-developing-a-new-dermocosmetic-product
#10
Larissa Cleres Moreira, Renato Ivan de Ávila, Danillo Fabrini Maciel Costa Veloso, Tatiana Nascimento Pedrosa, Emerson Silva Lima, Renê Oliveira do Couto, Eliana Martins Lima, Aline Carvalho Batista, José Realino de Paula, Marize Campos Valadares
In the context of developing a new natural product-based cosmetic, the in vitro efficacy and safety evaluations of a complex botanical mixture based on Eugenia dysenterica leaf hydroalcoholic extract (EDE) (2.5-1000μg/mL) were carried out. Chromatographic analysis demonstrated the presence of the tannin (ellagic acid) and flavonoids (quercetin and gallic acid) which characterize the EDE as a polyphenol-rich mixture. Using HFF-1 fibroblasts, it was shown that EDE promoted cell regeneration after UVA exposure...
April 4, 2017: Toxicology in Vitro: An International Journal Published in Association with BIBRA
https://www.readbyqxmd.com/read/28387998/anatomy-of-a-decision-iii-evaluation-of-national-disposal-at-sea-program-action-level-efficacy-considering-two-chemical-action-levels
#11
Sabine E Apitz, Chris Vivian, Suzanne Agius
The potential performance (i.e., ability to separate non-toxic from toxic sediments) of a range of international Disposal at Sea (DaS) chemical Action Levels (ALs) was compared using a sediment chemical and toxicological database. The use of chemistry alone (without the use of further lines of evidence) did not perform well at reducing costs and protecting the environment. Although some approaches for interpreting AL1 results are very effective at filtering out the majority of acutely toxic sediments, without subsequent toxicological assessment, a large proportion of non-toxic sediments would be unnecessarily subjected to treatment and containment, and a number of sub-lethally toxic sediments would be missed...
April 7, 2017: Integrated Environmental Assessment and Management
https://www.readbyqxmd.com/read/28387336/using-energy-budgets-to-combine-ecology-and-toxicology-in-a-mammalian-sentinel-species
#12
Jean-Pierre W Desforges, Christian Sonne, Rune Dietz
Process-driven modelling approaches can resolve many of the shortcomings of traditional descriptive and non-mechanistic toxicology. We developed a simple dynamic energy budget (DEB) model for the mink (Mustela vison), a sentinel species in mammalian toxicology, which coupled animal physiology, ecology and toxicology, in order to mechanistically investigate the accumulation and adverse effects of lifelong dietary exposure to persistent environmental toxicants, most notably polychlorinated biphenyls (PCBs). Our novel mammalian DEB model accurately predicted, based on energy allocations to the interconnected metabolic processes of growth, development, maintenance and reproduction, lifelong patterns in mink growth, reproductive performance and dietary accumulation of PCBs as reported in the literature...
April 7, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28381719/practice-of-regulatory-science-drug-development
#13
Toru Kawanishi
 The practice of regulatory science (RS) for drug development is described. In the course material for education in pharmaceutical sciences drafted by the RS Division of the Pharmaceutical Society of Japan, RS for pharmaceuticals is defined as the science of predicting, assessing, and judging the quality, efficacy, and safety of pharmaceutical products throughout their lifespan. RS is also described as an integrated science based on basic and applied biomedical sciences, including analytical chemistry, biochemistry, pharmacology, toxicology, genetics, biostatistics, epidemiology, and clinical trial methodology, and social sciences such as decision science, risk assessment, and communication science...
2017: Yakugaku Zasshi: Journal of the Pharmaceutical Society of Japan
https://www.readbyqxmd.com/read/28370236/toxicological-effects-of-fungicide-mixtures-on-the-amphipod-austrochiltonia-subtenuis
#14
Hung T Vu, Michael J Keough, Sara M Long, Vincent J Pettigrove
Approaches to assess the toxicity of mixtures often use predictive models with acute mortality as an endpoint at relatively high concentrations. However, these approaches do not reflect realistic situations where organisms could be exposed to chemical mixtures over long periods at low concentrations at which no significant mortalities occur. The present study investigated chronic effects of 2 common fungicides, Filan® (active ingredient [a.i]) boscalid) and Systhane™ (a.i. myclobutanil), on the amphipod Austrochiltonia subtenuis at environmentally relevant concentrations under laboratory conditions...
March 28, 2017: Environmental Toxicology and Chemistry
https://www.readbyqxmd.com/read/28355416/accuracy-evaluation-of-three-modelling-tools-for-occupational-exposure-assessment
#15
Andrea Spinazzè, Filippo Lunghini, Davide Campagnolo, Sabrina Rovelli, Monica Locatelli, Andrea Cattaneo, Domenico M Cavallo
Objectives: The objective of this study is to evaluate the accuracy and robustness of three exposure-modelling tools [STOFFENMANAGER® v.6, European Centre for Ecotoxicology and Toxicology of Chemical Target Risk Assessment v.3.1 (ECETOC TRA v.3.1), and Advanced REACH Tool (ART v.1.5)], by comparing available measured data for exposure to organic solvents and pesticides in occupational exposure scenarios (ESs). Methods: Model accuracy was evaluated by comparing the predicted and the measured values, expressed as an underestimation or overestimation factor (PRED/EXP), and by regression analysis...
February 7, 2017: Annals of Work Exposures and Health
https://www.readbyqxmd.com/read/28355063/quantitative-adverse-outcome-pathways-and-their-application-to-predictive-toxicology
#16
Rory B Conolly, Gerald T Ankley, WanYun Cheng, Michael L Mayo, David H Miller, Edward J Perkins, Daniel L Villeneuve, Karen H Watanabe
A quantitative adverse outcome pathway (qAOP) consists of one or more biologically based, computational models describing key event relationships linking a molecular initiating event (MIE) to an adverse outcome. A qAOP provides quantitative, dose-response, and time-course predictions that can support regulatory decision-making. Herein we describe several facets of qAOPs, including (a) motivation for development, (b) technical considerations, (c) evaluation of confidence, and (d) potential applications. The qAOP used as an illustrative example for these points describes the linkage between inhibition of cytochrome P450 19A aromatase (the MIE) and population-level decreases in the fathead minnow (FHM; Pimephales promelas)...
April 7, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28335457/the-epigenetic-link-between-prenatal-adverse-environments-and-neurodevelopmental-disorders
#17
REVIEW
Marija Kundakovic, Ivana Jaric
Prenatal adverse environments, such as maternal stress, toxicological exposures, and viral infections, can disrupt normal brain development and contribute to neurodevelopmental disorders, including schizophrenia, depression, and autism. Increasing evidence shows that these short- and long-term effects of prenatal exposures on brain structure and function are mediated by epigenetic mechanisms. Animal studies demonstrate that prenatal exposure to stress, toxins, viral mimetics, and drugs induces lasting epigenetic changes in the brain, including genes encoding glucocorticoid receptor (Nr3c1) and brain-derived neurotrophic factor (Bdnf)...
March 18, 2017: Genes
https://www.readbyqxmd.com/read/28328838/development-and-validation-of-a-risk-prediction-nomogram-for-in-hospital-mortality-in-adults-poisoned-with-drugs-and-nonpharmaceutical-agents-an-observational-study
#18
Catalina Lionte, Victorita Sorodoc, Elisabeta Jaba, Alina Botezat
Acute poisoning with drugs and nonpharmaceutical agents represents an important challenge in the emergency department (ED).The objective is to create and validate a risk-prediction nomogram for use in the ED to predict the risk of in-hospital mortality in adults from acute poisoning with drugs and nonpharmaceutical agents.This was a prospective cohort study involving adults with acute poisoning from drugs and nonpharmaceutical agents admitted to a tertiary referral center for toxicology between January and December 2015 (derivation cohort) and between January and June 2016 (validation cohort)...
March 2017: Medicine (Baltimore)
https://www.readbyqxmd.com/read/28321487/benzene-degradation-in-a-denitrifying-biofilm-reactor-activity-and-microbial-community-composition
#19
Marcelle J van der Waals, Siavash Atashgahi, Ulisses Nunes da Rocha, Bas M van der Zaan, Hauke Smidt, Jan Gerritse
Benzene is an aromatic compound and harmful for the environment. Biodegradation of benzene can reduce the toxicological risk after accidental or controlled release of this chemical in the environment. In this study, we further characterized an anaerobic continuous biofilm culture grown for more than 14 years on benzene with nitrate as electron acceptor. We determined steady state degradation rates, microbial community composition dynamics in the biofilm, and the initial anaerobic benzene degradation reactions...
March 20, 2017: Applied Microbiology and Biotechnology
https://www.readbyqxmd.com/read/28320775/is-it-time-to-reassess-current-safety-standards-for-glyphosate-based-herbicides
#20
REVIEW
Laura N Vandenberg, Bruce Blumberg, Michael N Antoniou, Charles M Benbrook, Lynn Carroll, Theo Colborn, Lorne G Everett, Michael Hansen, Philip J Landrigan, Bruce P Lanphear, Robin Mesnage, Frederick S Vom Saal, Wade V Welshons, John Peterson Myers
Use of glyphosate-based herbicides (GBHs) increased ∼100-fold from 1974 to 2014. Additional increases are expected due to widespread emergence of glyphosate-resistant weeds, increased application of GBHs, and preharvest uses of GBHs as desiccants. Current safety assessments rely heavily on studies conducted over 30 years ago. We have considered information on GBH use, exposures, mechanisms of action, toxicity and epidemiology. Human exposures to glyphosate are rising, and a number of in vitro and in vivo studies challenge the basis for the current safety assessment of glyphosate and GBHs...
March 20, 2017: Journal of Epidemiology and Community Health
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