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Predictive toxicology

Ellen V S Hessel, Yvonne C M Staal, Aldert H Piersma
Developmental neurotoxicity entails one of the most complex areas in toxicology. Animal studies provide only limited information as to human relevance. A multitude of alternative models have been developed over the years, providing insights into mechanisms of action. We give an overview of fundamental processes in neural tube formation, brain development and neural specification, aiming at illustrating complexity rather than comprehensiveness. We also give a flavor of the wealth of alternative methods in this area...
March 12, 2018: Toxicology and Applied Pharmacology
Frédéric J Baud, Mohamad K Haidar, Romain Jouffroy, Jean-Herlé Raphalen, Lionel Lamhaut, Pierre Carli
OBJECTIVES: To investigate the magnitude of lactic acidosis in response to cyanide poisoning compared with the secondary response caused by cardiovascular shock. DESIGN: Retrospective case-control observational study. SETTING: University Hospital of Assistance Publique - Hôpitaux de Paris. SUBJECTS: Patients admitted for suspicion of cyanide poisoning or drug overdose. Medical charts provided by Assistance Publique - Hôpitaux de Paris of patients between January 1988 and December 2015...
March 14, 2018: Critical Care Medicine
Nikunjkumar Patel, Oliver Hatley, Alexander Berg, Klaus Romero, Barbara Wisniowska, Debra Hanna, David Hermann, Sebastian Polak
Drug-induced cardiac arrhythmia, especially occurrence of torsade de pointes (TdP), has been a leading cause of attrition and post-approval re-labeling and withdrawal of many drugs. TdP is a multifactorial event, reflecting more than just drug-induced cardiac ion channel inhibition and QT interval prolongation. This presents a translational gap in extrapolating pre-clinical and clinical cardiac safety assessment to estimate TdP risk reliably, especially when the drug of interest is used in combination with other QT-prolonging drugs for treatment of diseases such as tuberculosis...
March 14, 2018: AAPS Journal
Maurizio Giordano, Kumar Parijat Tripathi, Mario Rosario Guarracino
BACKGROUND: System toxicology aims at understanding the mechanisms used by biological systems to respond to toxicants. Such understanding can be leveraged to assess the risk of chemicals, drugs, and consumer products in living organisms. In system toxicology, machine learning techniques and methodologies are applied to develop prediction models for classification of toxicant exposure of biological systems. Gene expression data (RNA/DNA microarray) are often used to develop such prediction models...
March 8, 2018: BMC Bioinformatics
Fangyou Yan, Wensi He, Qingzhu Jia, Shuqian Xia, Qiang Wang
The quantitative structure-activity relationship (QSAR) model is an effective alternative to traditional experimental toxicity testing, which is undoubtedly important for modern environmental risk assessment and property prediction. Based on this background, the toxicological effects of ionic liquids (ILs) against Candida albicans (C. albicans) were studied via the QSAR method. A large diverse group of 141 and 85 ILs that have a minimal inhibitory concentration (MIC) and a minimum fungicidal concentration (MBC) against C...
February 26, 2018: Chemosphere
Xiaoyu Guo, Chenghong Feng
As a typical test species, Asian Clam (Corbicula fluminea) is widely used in the identification and evaluation of freshwater toxicity. This study provides a summary of the research published from 1979 to 2018. The focus was on the bioaccumulation, morphological and behavioral changes, and biochemical index alterations of Corbicula fluminea to target pollutants (i.e., ammonia, metal(loid)s, and organic chemicals) in surface water and sediment. The applications on the evaluation of actual aquatic pollution, determination of toxicological mechanisms, prediction of toxicity, and bioremediation are also specifically discussed...
March 7, 2018: Science of the Total Environment
Sharon Buring Stuard, Tuula Heinonen
Structure activity relationship (SAR)-based read-across is an effective approach for addressing data gaps in human health risk assessment for 'data-poor' chemicals. In read-across, available data on chemical structural analogues are used to predict the toxicity potential of the data-poor chemical. This approach has long been recognized by regulatory agencies and used by industry to evaluate the hazards of chemicals for which there are limited direct data. Construction of a scientifically robust SAR-based read-across hazard assessment is a complex and iterative process involving multiple considerations in each step...
March 10, 2018: Basic & Clinical Pharmacology & Toxicology
Changge Ji, Fredrik Svensson, Azedine Zoufir, Andreas Bender
Summary: In this work we present eMolTox, a web server for the prediction of potential toxicity associated with a given molecule. 174 toxicology-related in vitro/vivo experimental datasets were used for model construction and Mondrian conformal prediction was used to estimate the confidence of the resulting predictions. Toxic substructure analysis is also implemented in eMolTox. eMolTox predicts and displays a wealth of information of potential molecular toxicities for safety analysis in drug development...
March 7, 2018: Bioinformatics
Benjamin P Espinasse, Nicholas K Geitner, Ariette Schierz, Mathieu Therezien, Curtis John Richardson, Gregory V Lowry, P Lee Ferguson, Mark R Wiesner
During nanoparticle environmental exposure, presence in the water column is expected to dominate long distance transport as well as initial aquatic organism exposure. Much work has been done to understand potential ecological and toxicological effects of these particles. However, little has been done to date to understand the comparative persistence of engineered particles in realistic environmental systems. Presented here is a study of the water column lifetimes of 3 different classes of nanoparticles prepared with a combination of surface chemistries in wetland mesocosms...
March 5, 2018: Environmental Science & Technology
A H Piersma, T Burgdorf, K Louekari, B Desprez, R Taalman, R Landsiedel, J Barroso, V Rogiers, C Eskes, M Oelgeschläger, M Whelan, A Braeuning, A M Vinggaard, A Kienhuis, J van Benthem, J Ezendam
This report describes the proceedings of the BfR-RIVM workshop on validation of alternative methods which was held 23 and 24 March 2017 in Berlin, Germany. Stakeholders from. governmental agencies, regulatory authorities, universities, industry and the OECD were invited to discuss current problems concerning the regulatory acceptance and implementation of alternative test methods and testing strategies, with the aim to develop feasible solutions. Classical validation of alternative methods usually involves one to one comparison with the gold standard animal study...
March 1, 2018: Toxicology in Vitro: An International Journal Published in Association with BIBRA
Daniel L Villeneuve, Michelle M Angrish, Marie C Fortin, Ioanna Katsiadaki, Marc Leonard, Luigi Margiotta-Casaluci, Sharon Munn, Jason M O'Brien, Nathan L Pollesch, L Cody Smith, Xiaowei Zhang, Dries Knapen
Toxicological responses to stressors are more complex than the simple one biological perturbation to one adverse outcome model portrayed by individual adverse outcome pathways (AOPs). Consequently, the AOP framework was designed to facilitate de facto development of AOP networks that can aid understanding and prediction of pleiotropic and interactive effects more common to environmentally realistic, complex exposure scenarios. The present paper introduces nascent concepts related to the qualitative analysis of AOP networks...
February 28, 2018: Environmental Toxicology and Chemistry
Jens M Hohlfeld, Jens Vogel-Claussen, Heike Biller, Dominik Berliner, Korbinian Berschneider, Hanns-Christian Tillmann, Simone Hiltl, Johann Bauersachs, Tobias Welte
BACKGROUND: Pulmonary hyperinflation in chronic obstructive pulmonary disease (COPD) is associated with reduced biventricular end-diastolic volumes and increased morbidity and mortality. The combination of a long-acting β agonist (LABA) and a muscarinic antagonist (LAMA) is more effective in reducing hyperinflation than LABA-inhaled corticosteroid combination therapy but whether dual bronchodilation improves cardiac function is unknown. METHODS: We did a double-blind, randomised, two-period crossover, placebo-controlled, single-centre study (CLAIM) at the Fraunhofer Institute of Toxicology and Experimental Medicine (Hannover, Germany), a specialty clinic...
February 21, 2018: Lancet Respiratory Medicine
Ana C Mafud, Marcos P N Silva, Geandra B L Nunes, Milene A R de Oliveira, Larissa F Batista, Thiago I Rubio, Ana C Mengarda, Eloi Lago, Rogério P Xavier, Stanley J C Gutierrez, Pedro L S Pinto, Ademar A da Silva Filho, Yvonne P Mascarenhas, Josué de Moraes
Schistosomiasis, caused by helminth flatworms of the genus Schistosoma, is one of the most important parasitic diseases in the world, affecting over 200 million people in developing countries. Riparins are natural alkamides found in Aniba riparia (Lauraceae) fruits that possess several pharmacological properties. In this study, we reported the synthesis, characterization and structural analysis of six riparin derivatives (A-F), as well as their schistosomicidal activity against S. mansoni worms together with a biological, pharmacokinetic and toxicological in silico evaluation...
February 21, 2018: Toxicology in Vitro: An International Journal Published in Association with BIBRA
Nicole C Kleinstreuer, Sebastian Hoffmann, Nathalie Alépée, David Allen, Takao Ashikaga, Warren Casey, Elodie Clouet, Magalie Cluzel, Bertrand Desprez, Nichola Gellatly, Carsten Göbel, Petra S Kern, Martina Klaric, Jochen Kühnl, Silvia Martinozzi-Teissier, Karsten Mewes, Masaaki Miyazawa, Judy Strickland, Erwin van Vliet, Qingda Zang, Dirk Petersohn
Skin sensitization is a toxicity endpoint of widespread concern, for which the mechanistic understanding and concurrent necessity for non-animal testing approaches have evolved to a critical juncture, with many available options for predicting sensitization without using animals. Cosmetics Europe and the National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods collaborated to analyze the performance of multiple non-animal data integration approaches for the skin sensitization safety assessment of cosmetics ingredients...
February 23, 2018: Critical Reviews in Toxicology
Katharine A Horzmann, Jennifer L Freeman
The laboratory zebrafish (Danio rerio) is now an accepted model in toxicologic research. The zebrafish model fills a niche between in vitro models and mammalian biomedical models. The developmental characteristics of the small fish are strategically being used by scientists to study topics ranging from high-throughput toxicity screens to toxicity in multi- and transgenerational studies. High-throughput technology has increased the utility of zebrafish embryonic toxicity assays in screening of chemicals and drugs for toxicity or effect...
February 19, 2018: Toxicological Sciences: An Official Journal of the Society of Toxicology
Tatiana Heid Furley, Julie Brodeur, Helena C Silva de Assis, Pedro Carriquiriborde, Katia R Chagas, Jone Corrales, Marina Denadai, Julio Fuchs, Renata Mascarenhas, Karina Sb Miglioranza, Diana Margarita Miguez Caramés, José Maria Navas, Danaythi Nugegoda, Estela Planes, Ignacio Alejandro Rodriguez-Jorquera, Martha Orozco-Medina, Alistair Ba Boxall, Murray A Rudd, Bryan W Brooks
The Global Horizon Scanning Project (GHSP) is an innovative initiative that aims to identify important global environmental quality research needs. Here we report 20 key research questions from Latin America (LA). Members of the Society of Environmental Toxicology and Chemistry (SETAC) LA and other scientists from LA were asked to submit research questions that would represent priority needs to address in the region. One hundred questions were received, then partitioned among categories, examined, and some rearranged during a workshop in Buenos Aires, Argentina...
February 22, 2018: Integrated Environmental Assessment and Management
Christopher Rowe, Eric Vittinghoff, Grant Colfax, Phillip O Coffin, Glenn-Milo Santos
BACKGROUND: Self-reported data are widely used in substance-use research, yet few studies have assessed the validity of self-reported methamphetamine use compared to biological assays. OBJECTIVES: We sought to assess the validity and correlates of validity of self-reported methamphetamine use compared to urine toxicology (UTOX). METHODS: Using a sample of methamphetamine-dependent individuals enrolled in a randomized controlled pharmacotherapy trial in the United States (n = 327 visits among 90 participants), we calculated sensitivity, specificity, positive predictive value (PPV), negative predictive value (NPV), and the kappa coefficient of self-reported methamphetamine use in the past 3 days compared to UTOX, as well as the NPV of self-reported methamphetamine use over an extended recall period of 1 month...
February 20, 2018: Substance Use & Misuse
Tiina Titma
The precise knowledge on various interactions of metal nanoparticles (NP) in a living organism is scarce. It is expected that metals can bind to nucleic acids, peptides and proteins (e.g. enzymes), and modify the functioning of vital cellular compartments after entering the organism. The predictive factors for quantitative nanostructure-activity relationship (QNAR) analysis could enhance efficient and harmless usage of nanoparticles (NPs) in the industry as well in the medicine. The studies value the composition of the NP corona determined by time, temperature and source of protein which has been found to implicate the physiological behaviour of NPs...
February 16, 2018: Toxicology in Vitro: An International Journal Published in Association with BIBRA
Beth McMillan, David J Gavaghan, Gary R Mirams
Drug-induced Torsades de Pointes (TdP) arrhythmia is of major interest in predictive toxicology. Drugs which cause TdP block the hERG cardiac potassium channel. However, not all drugs that block hERG cause TdP. As such, further understanding of the mechanistic route to TdP is needed. Early afterdepolarisations (EADs) are a cell-level phenomenon in which the membrane of a cardiac cell depolarises a second time before repolarisation, and EADs are seen in hearts during TdP. Therefore, we propose a method of predicting TdP using induced EADs combined with multiple ion channel block in simulations using biophysically-based mathematical models of human ventricular cell electrophysiology...
November 1, 2017: Toxicology Research
My Kieu Ha, Tung Xuan Trinh, Jang Sik Choi, Desy Maulina, Hyung Gi Byun, Tae Hyun Yoon
Development of nanotoxicity prediction models is becoming increasingly important in the risk assessment of engineered nanomaterials. However, it has significant obstacles caused by the wide heterogeneities of published literature in terms of data completeness and quality. Here, we performed a meta-analysis of 216 published articles on oxide nanoparticles using 14 attributes of physicochemical, toxicological and quantum-mechanical properties. Particularly, to improve completeness and quality of the extracted dataset, we adapted two preprocessing approaches: data gap-filling and physicochemical property based scoring...
February 16, 2018: Scientific Reports
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