DOCSLIB.ORG

Water June 2021

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
Water June 2021 WATER This dossier on water presents the most critical studies pertinent to the risk assessment of water in its use in coal seam gas extraction activities. This dossier does not represent an exhaustive or critical review of all available data. The majority of information presented in this dossier was obtained from the ECHA database that provides information on chemicals that have been registered under the EU REACH (ECHA). Where possible, study quality was evaluated using the Klimisch scoring system (Klimisch et al., 1997). Screening Assessment Conclusion – Water is classified as a tier 1 chemical and requires a hazard assessment only. 1 BACKGROUND Water is an inorganic, transparent, tasteless, odorless, and nearly colorless chemical substance, which is the main constituent of Earth's hydrosphere and the fluids of all known living organisms (in which it acts as a solvent). It is vital for all known forms of life, even though it provides no calories or organic nutrients. Its chemical formula is H2O, meaning that each of its molecules contains one oxygen and two hydrogen atoms, connected by covalent bonds. Water is present as the dominant constituent of aqueous solutions and slurries used in hydraulic fracturing operations. Water is essential for all life and is not considered to be an ecotoxicological hazard (DoEE, 2017). 2 CHEMICAL NAME AND IDENTIFICATION Chemical Name (IUPAC): Oxidane, water CAS RN: 7732-18-5 Molecular formula: H2O Molecular weight: 18.015 g/mol Synonyms: hydroxic acid, hydroxylic acid, and hydrogen hydroxide 3 PHYSICO-CHEMICAL PROPERTIES Key physical and chemical properties for the substance are shown in Table 1. Table 1 Overview of the Physico-chemical Properties of Water Property Value Klimisch score Reference Physical state at 20oC and 101.3 kPa clear liquid - PubChem Melting Point 0 @ 101.3 kPa - PubChem Boiling Point 100℃ @ 101.3 kPa - PubChem Partition Coefficient (log Pow) Not℃ Applicable - PubChem Revision date: June 2021 1 Property Value Klimisch score Reference Density 997 kg/m3 @ 20 - PubChem Water Solubility Not Applicable ℃ - PubChem 4 DOMESTIC AND INTERNATIONAL REGULATORY INFORMATION A review of international and national environmental regulatory information was undertaken (Table 2). This chemical is listed on the Australian Inventory of Chemical Substances – AICS (Inventory). No conditions for its use were identified. No specific environmental regulatory controls or concerns were identified within Australia and internationally for water. Based on an assessment of hazards, NICNAS identified the substance as a chemical of low concern to human health and the environment (NICNAS, 2017 and DoEE, 2017a). Chemicals of low concern are considered to have a low likelihood of causing adverse human health effects should an exposure occur and are unlikely to have adverse environmental effects if they are released to the environment from coal seam gas operations. Table 2 Existing International Controls Convention, Protocol or other international control Listed Yes or No? Montreal Protocol No Synthetic Greenhouse Gases (SGG) No Rotterdam Convention No Stockholm Convention No REACH (Substances of Very High Concern) No United States Endocrine Disrupter Screening Program No European Commission Endocrine Disruptors Strategy No 5 ENVIRONMENTAL FATE SUMMARY Water is absolutely essential to all life. The protoplasm of most living cells contains about 80% water. Most of the earth's surface is covered with water. The most striking feature of the earth is the extensive hydrosphere, lacking from neighboring planets. 97.22% of earth's water is captured in oceans, with approximately 2% of water locked up in polar icecaps and glaciers. Water found in land, including surface and groundwater, makes up <1% of the earth's water resources. Groundwater represents more than 97% of the usable freshwater resources and is a major source of replenishment for surface water. Water resources are renewable but finite and scarce. Only freshwater flowing through the solar-powered hydrological cycle is renewable (PubChem). Water which evaporates from the surface of oceans, fresh watercourses, and vegetation is carried in the air to be precipitated as rainfall or snow. The molecules of water vapor in air are pure water; falling raindrops formed by their condensation are saturated with nitrogen, oxygen and other atmospheric gases (PubChem). Revision date: June 2021 2 6 ENVIRONMENTAL EFFECTS SUMMARY Water is essential for all life and is not considered to be an ecotoxicological hazard (DoEE, 2017b). 7 CATEGORISATION AND OTHER CHARACTERISTICS OF CONCERN A. PBT Categorisation The methodology for the Persistent, Bioaccumulative and Toxic (PBT) substances assessment is based on the Australian and EU REACH Criteria methodology (DEWHA, 2009; ECHA, 2008). The biodegradation endpoint is not relevant for water. As such, water does not meet the screening criteria for persistence. Bioconcentration studies are not relevant for water. Therefore, water does not meet the screening criteria for bioaccumulation. Water may exert adverse effects depending on the ionic nature of dissolved inorganic substances in the aqueous matrix. However, as a separate chemical entity, water does not meet the screening criteria for toxicity. The overall conclusion is that water is not a PBT substance. B. Other Characteristics of Concern No other characteristics of concern were identified for water. Revision date: June 2021 3 8 SCREENING ASSESSMENT Chemical Databases of Concern Bioaccumulative Persistence Assessment Step Toxicity Assessment Step Assessment Step Assessment Step Overall PBT Risk Assessment Actions Chemical Name CAS No. Listed as a COC Identified as Assessment 1 P criteria Other P T criteria Acute Chronic Required3 on relevant Polymer of Low B criteria fulfilled? fulfilled? Concerns fulfilled? Toxicity 2 Toxicity2 databases? Concern Oxidane (Water) 7732-18-5 Not a PBT No No NA No NA No NA NA 1 Footnotes: 1 - PBT Assessment based on PBT Framework. 2 - Acute and chronic aquatic toxicity evaluated consistent with assessment criteria (see Framework). 3 – Tier 1 – Hazard Assessment only. Notes: NA = not applicable PBT = Persistent, Bioaccumulative and Toxic B = bioaccumulative P = persistent T = toxic Revision date: June 2021 4 9 REFERENCES, ABBREVIATIONS AND ACRONYMS A. References Department of the Environment, Water, Heritage and the Arts [DEWHA] (2009). Environmental risk assessment guidance manual for industrial chemicals, Department of the Environment, Water, Heritage and the Arts, Commonwealth of Australia. Department of the Environment and Energy (DoEE). 2017a. Environmental risks associated with surface handling of chemicals used in coal seam gas extraction in Australia, Project report prepared by the Chemicals and Biotechnology Assessments Section (CBAS), in the Chemicals and Waste Branch of the Department of the Environment and Energy as part of the National Assessment of Chemicals Associated with Coal Seam Gas Extraction in Australia, Commonwealth of Australia, Canberra. DoEE. 2017b. Environmental risks associated with surface handling of chemicals used in coal seam gas extraction in Australia, Project report Appendices A, B, C, D, F, and G prepared by the Chemicals and Biotechnology Assessments Section (CBAS) in the Department of the Environment and Energy as part of the National Assessment of Chemicals Associated with Coal Seam Gas Extraction in Australia, Commonwealth of Australia, Canberra. ECHA. ECHA REACH database: http://echa.euroa.eu/information-on-chemicals/registered- substances. European Chemicals Agency (ECHA). (2008). Guidance on Information Requirements and Chemical Safety Assessment, Chapter R11: PBT Assessment, European Chemicals Agency, Helsinki, Finland. Klimisch, H.J., Andreae, M., and Tillmann, U. (1997). A systematic approach for evaluating the quality of experimental and toxicological and ecotoxicological data. Regul. Toxicol, Pharmacol. 25:1- 5. NICNAS. 2017. Chemicals of low concern for human health based on an initial assessment of hazards, Project report prepared by the National Industrial Chemicals Notification and Assessment Scheme (NICNAS) as part of the National Assessment of Chemicals Associated with Coal Seam Gas Extraction in Australia, Commonwealth of Australia, Canberra. PubChem. National Institutes of Health. National Library of Medicine National Center for Biotechnology Information. https://pubchem.ncbi.nlm.nih.gov/ B. Abbreviations and Acronyms °C degrees Celsius AICS Australian Inventory of Chemical Substances COC constituent of concern DEWHA Department of the Environment, Water, Heritage and the Arts EC effective concentration ECHA European Chemicals Agency Revision date: June 2021 5 EU European Union IUPAC International Union of Pure and Applied Chemistry kPa kilopascal LC lethal concentration mg/L milligrams per litre OECD Organisation for Economic Co-operation and Development PBT Persistent Bioaccumulative Toxic REACH Registration, Evaluation, Authorisation and Restriction of Chemicals SGG Synthetic Greenhouse Gases ThOD Theoretical oxygen demand Revision date: June 2021 6 .
Load more

Recommended publications
  • EPA's Dsstox Database: History of Development of a Curated Chemistry
    EPA Public Access Author manuscript Comput Toxicol. Author manuscript; available in PMC 2021 January 07. About author manuscripts | Submit a manuscript Published in final edited form as: EPA Author Manuscript Author EPA Manuscript Author EPA Comput Toxicol Manuscript Author . EPA 2019 November 1; 12: . doi:10.1016/j.comtox.2019.100096. EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research Christopher M. Grulkea, Antony J. Williamsa, Inthirany Thillanadarajahb, Ann M. Richarda,* aNational Center for Computational Toxicology, Office of Research & Development, US Environmental Protection Agency, Mail Drop D143-02, Research Triangle Park, NC 27711, USA bSenior Environmental Employment Program, US Environmental Protection Agency, Research Triangle Park, NC 27711, USA Abstract The US Environmental Protection Agency’s (EPA) Distributed Structure-Searchable Toxicity (DSSTox) database, launched publicly in 2004, currently exceeds 875 K substances spanning hundreds of lists of interest to EPA and environmental researchers. From its inception, DSSTox has focused curation efforts on resolving chemical identifier errors and conflicts in the public domain towards the goal of assigning accurate chemical structures to data and lists of importance to the environmental research and regulatory community. Accurate structure-data associations, in turn, are necessary inputs to structure-based predictive models supporting hazard and risk assessments. In 2014, the legacy, manually curated DSSTox_V1 content was migrated to a MySQL data model, with modern cheminformatics tools supporting both manual and automated curation processes to increase efficiencies. This was followed by sequential auto-loads of filtered portions of three public datasets: EPA’s Substance Registry Services (SRS), the National Library of Medicine’s ChemID, and PubChem.
    [Show full text]
  • 1 Effects Ethinyl Estradiol Ethinyl Estradiol & Its Effects On
    1 Effects Ethinyl Estradiol Ethinyl Estradiol & Its Effects on Cardiovascular Health Mary Eilert Lourdes University Spring 2019 BIO 490 Section A Dr. Anjali Gray 2 Effects Ethinyl Estradiol ABSTRACT Combined hormonal birth control regulates the menstrual cycle in women by manipulating the hormonal level. Combined hormonal contraception utilizes progestin and Ethinyl estradiol, which are synthetics of progesterone and estrogen. These synthetic hormones help regulate ovulation in women and in turn menstruation. Venous thromboembolism (VTE), stroke, and myocardial infarction are all risk factors when taking combined hormonal contraception due to the chemical composition of Ethinyl estradiol. Ethinyl estradiol’s binding mechanism to an estrogen receptor causes clots and therefore a risk for cardiovascular disease. The dosage of Ethinyl estradiol is related to an increased risk for VTE, stroke, and myocardial infarction. Due to the increased threat to cardiovascular health, physicians should screen patient health history carefully when prescribing combined hormonal birth control. Analyzing the risk Ethinyl estradiol poses to cardiovascular health in women can be used to determine if combined hormonal birth control is the ideal choice for contraception. 3 Effects Ethinyl Estradiol INTRODUCTION Birth control, a contraceptive, is frequently prescribed to women of varying ages throughout the United States. Birth control can be used for its primary use as a contraceptive or prescribed as a means of lessening symptoms of reproductive diseases, such as endometriosis. Birth control comes in various forms and methods. Intrauterine devices (IUDs) and birth control implants are forms which are implanted into the women and rely on the release of hormones to regulate the menstrual cycle (Planned Parenthood).
    [Show full text]
  • Routes of Oxytocin Administration for the Prevention of Postpartum Haemorrhage After Vaginal Birth
    WHO recommendation on Routes of oxytocin administration for the prevention of postpartum haemorrhage after vaginal birth WHO recommendation on Routes of oxytocin administration for the prevention of postpartum haemorrhage after vaginal birth WHO recommendation on routes of oxytocin administration for the prevention of postpartum haemorrhage after vaginal birth ISBN 978-92-4-001392-6 (electronic version) ISBN 978-92-4-001393-3 (print version) © World Health Organization 2020 Some rights reserved. This work is available under the Creative Commons Attribution- NonCommercial-ShareAlike 3.0 IGO licence (CC BY-NC-SA 3.0 IGO; https://creativecommons.org/ licenses/by-nc-sa/3.0/igo). Under the terms of this licence, you may copy, redistribute and adapt the work for non-commercial purposes, provided the work is appropriately cited, as indicated below. In any use of this work, there should be no suggestion that WHO endorses any specific organization, products or services. The use of the WHO logo is not permitted. If you adapt the work, then you must license your work under the same or equivalent Creative Commons licence. If you create a translation of this work, you should add the following disclaimer along with the suggested citation: “This translation was not created by the World Health Organization (WHO). WHO is not responsible for the content or accuracy of this translation. The original English edition shall be the binding and authentic edition”. Any mediation relating to disputes arising under the licence shall be conducted in accordance with the mediation rules of the World Intellectual Property Organization (http://www.wipo.int/amc/en/ mediation/rules/).
    [Show full text]
  • Hypermutation of DPYD Deregulates Pyrimidine Metabolism and Promotes Malignant Progression Lauren Edwards, Rohit Gupta, and Fabian Volker Filipp
    Published OnlineFirst November 25, 2015; DOI: 10.1158/1541-7786.MCR-15-0403 Genomics Molecular Cancer Research Hypermutation of DPYD Deregulates Pyrimidine Metabolism and Promotes Malignant Progression Lauren Edwards, Rohit Gupta, and Fabian Volker Filipp Abstract New strategies are needed to diagnose and target human the background mutation rate. Structural analysis of the DPYD melanoma. To this end, genomic analyses was performed to protein dimer reveals a potential hotspot of recurring somatic assess somatic mutations and gene expression signatures using mutations in the ligand-binding sites as well as the interfaces of a large cohort of human skin cutaneous melanoma (SKCM) protein domains that mediated electron transfer. Somatic muta- patients from The Cancer Genome Atlas (TCGA) project to tions of DPYD are associated with upregulation of pyrimidine identify critical differences between primary and metastatic degradation, nucleotide synthesis, and nucleic acid processing tumors. Interestingly, pyrimidine metabolism is one of the major while salvage and nucleotide conversion is downregulated in pathways to be significantly enriched and deregulated at the TCGA SKCM. transcriptional level in melanoma progression. In addition, dihy- dropyrimidine dehydrogenase (DPYD) and other important Implications: At a systems biology level, somatic mutations of pyrimidine-related genes: DPYS, AK9, CAD, CANT1, ENTPD1, DPYD cause a switch in pyrimidine metabolism and promote NME6, NT5C1A, POLE, POLQ, POLR3B, PRIM2, REV3L, and gene expression of pyrimidine enzymes toward malignant pro- UPP2 are significantly enriched in somatic mutations relative to gression. Mol Cancer Res; 14(2); 196–206. Ó2015 AACR. Introduction Pyrimidine synthesis is a key metabolic bottleneck important for DNA replication in tumor cells and, therefore, represents a Cancer cells take advantage of distinct metabolic pathways valuable diagnostic and therapeutic target.
    [Show full text]
  • Chebi: a Chemistry Ontology and Database
    de Matos et al. Journal of Cheminformatics 2010, 2(Suppl 1):P6 http://www.jcheminf.com/content/2/S1/P6 POSTER PRESENTATION Open Access ChEBI: a chemistry ontology and database Paula de Matos*, A Dekker, M Ennis, Janna Hastings, K Haug, S Turner, Christoph Steinbeck From 5th German Conference on Cheminformatics: 23. CIC-Workshop Goslar, Germany. 8-10 November 2009 The bioinformatics community has developed a policy and identifier. A complete version is available with all of open access and open data since its inception. This is the ChEBI data properties such as synonyms, cross- contrary to chemoinformatics which has traditionally references, SMILES and InChI. Furthermore cross-refer- been a closed-access area. In 2004, two complementary ences in ChEBI have been extended to include BRENDA open access databases were initiated by the bioinfor- the enzyme database, NMRShiftDB the database for matics community, ChEBI [1] and PubChem. PubChem organic structures and their nuclear magnetic resonance serves as automated repository on the biological activ- (nmr) spectra, Rhea the biochemical reaction database ities of small molecules and ChEBI (Chemical Entities of and IntEnz the enzyme nomenclature database. Biological Interest) as a manually annotated database of ChEBI is available at http://www.ebi.ac.uk/chebi. molecular entities focused on ‘small’ chemical com- pounds. Although ChEBI is reasonably compact contain- Published: 4 May 2010 ing just over 18,000 entities, it provides a wide range of data items such as chemical nomenclature, an ontology References and chemical structures. The ChEBI database has a 1. Degtyarenko K, de Matos P, Ennis M, Hastings J, Zbinden M, McNaught A, strong focus on quality with exceptional efforts afforded Alcántara R, Darsow M, Guedj M, Ashburner M: ChEBI: a database and ontology for chemical entities of biological interest.
    [Show full text]
  • Inchi in the Wild: an Assessment of Inchikey Searching in Google Christopher Southan
    Southan Journal of Cheminformatics 2013, 5:10 http://www.jcheminf.com/content/5/1/10 REVIEW Open Access InChI in the wild: an assessment of InChIKey searching in Google Christopher Southan Abstract While chemical databases can be queried using the InChI string and InChIKey (IK) the latter was designed for open- web searching. It is becoming increasingly effective for this since more sources enhance crawling of their websites by the Googlebot and consequent IK indexing. Searchers who use Google as an adjunct to database access may be less familiar with the advantages of using the IK as explored in this review. As an example, the IK for atorvastatin retrieves ~200 low-redundancy links from a Google search in 0.3 of a second. These include most major databases and a very low false-positive rate. Results encompass less familiar but potentially useful sources and can be extended to isomer capture by using just the skeleton layer of the IK. Google Advanced Search can be used to filter large result sets. Image searching with the IK is also effective and complementary to open-web queries. Results can be particularly useful for less-common structures as exemplified by a major metabolite of atorvastatin giving only three hits. Testing also demonstrated document-to-document and document-to-database joins via structure matching. The necessary generation of an IK from chemical names can be accomplished using open tools and resources for patents, papers, abstracts or other text sources. Active global sharing of local IK-linked information can be accomplished via surfacing in open laboratory notebooks, blogs, Twitter, figshare and other routes.
    [Show full text]
  • The EPA Comptox Dashboard and Underpinning Software Architecture – a Platform for Data Integration for Environmental Chemistry
    http://www.orcid.org/0000-0002-2668-4821 The EPA CompTox Chemistry Dashboard and Underpinning Software Architecture – a platform for data integration for environmental chemistry data Antony Williams1, Chris Grulke1, Daniel Chang2, Kristan Markey2 and Jeff Edwards1 1. National Center for Computational Toxicology, U.S. Environmental Protection Agency, RTP, NC 2. Office of Pollution Prevention and Toxics, U.S. Environmental Protection Agency, Washington, DC 3. Office of Science Coordination and Policy, U.S. Environmental Protection Agency, Washington, DC The views expressed in this presentation are those of the author and do not necessarily reflect the views or policies of the U.S. EPA August 2017 ACS Fall Meeting, Washington, DC The CompTox Chemistry Dashboard PRIMARY GOALS • Deliver a web-based application serving up the chemistry related data used by our team • Provide public access to the results of over a decade of curation work reviewing environmental chemistry data • Provide access to the results of our QSAR modeling work • Deliver a central hub to link together websites of interest • All data to be available as Open Data for download/reuse SECONDARY GOAL • Develop a cheminformatics architecture to serve as a high quality chemical foundation for all NCCT tools and data The CompTox Chemistry Dashboard: An Overview • A publicly accessible website delivering access: – ~760,000 chemicals and related property data – Links to other agency websites and public data resources – “Literature” searches for chemicals using public resources – Integration
    [Show full text]
  • Comptox Chemicals Dashboard Version 3/2019
    CompTox Chemicals Dashboard v3 and invitroDB v3.1 http://comptox.epa.gov/dashboard Katie Paul Friedman and Antony Williams National Center for Computational Toxicology Disclaimer: The views expressed in this presentation are those of the author(s) and do not necessarily represent the views or policies of the U.S. Environmental Protection Agency, nor does mention of trade names or products represent endorsement for use. Overview of changes since August 2018 release • Data • 875k chemicals total. An additional 110k chemical substances added • InvitroDBv3.1 – including updated assay descriptions • ToxVal v7 data integrated – includes enormous curation effort • New OPERA predictions • New User Interface elements • Reworked tables across the application • Reworked multiple chemical results page • Navigating concentration response plots for all AEIDs in invitroDB_v3 data, not just the EDSP21 assays • Enhanced batch search capabilities QC Notes for Chemicals Accessing QC Notes for Chemicals Examples • Toxaphene • Antimycin A • Safflower Oil pKa experimental data added – no predictions A new “Structure Zoom” • On-click hover all over the dashboard as well as structure thumbnail Reworked multiple results page Reworked multiple results page • Use Ctrl to select multiple display • Improved visual cues for loading large lists of chemicals • Loading of Large lists RETAINS ordering Batch Search • New Search input - DTXCID • New Search Outputs Related Substance Relationships Bioactivity Data • Summary data now has “enhanced tables” • EDSP21 subset of assays has grown • Toxcast/Tox21 “all data” has been integrated • PubChem data widget – no change • Subset of ToxCast ”Models” – extended to include “COMPARA” data Tables Reworked – Column Selection • Ability to select columns to show added for tables –Bioactivity most important – Pick your own preferred display Assay Annotations Filled a Lot of Gaps! Previous data gaps Data gap filled Toxcast: Models – COMPARA added “EDSP Subset” • New assays added – expanded all subsets.
    [Show full text]
  • IUPAC International Chemical Identifier for Cholesterol
    See also www.iupac.org/publications/ci/indexes/tools-of-the-trade.html Tools of the Trade requirements for nomenclature and other ways of The IUPAC designating chemical compounds. The need for a com- puterized equivalent of an IUPAC name (i.e., a standard International chemical identifier) was recognized, and after some exploratory studies, including a September 2000 Chemical Identifier: consultative meeting in Cambridge, UK, with repre- InChl—A New Standard for sentatives from a number of interested organizations, Molecular Informatics a project to develop such an identifier was launched early in 2001. The project is described in detail on the by Alan McNaught IUPAC website.1 The work on the Chemical Identifier was carried out he emergence of computerized information- under IUPAC auspices by Dmitrii Tchekhovskoi, Steve handling systems has had an enormous impact Stein, and Steve Heller at the US National Institute of Ton chemistry and chemists. The ease with which Standards and Technology (NIST). Their approach is chemical information can be shuttled around the world to express a chemical structure in terms of five lay- is phenomenal. Nevertheless, we are only just begin- ers of information (connectivity, tautomeric, isotopic, ning to exploit the huge potential of the computer stereochemical, and electronic). In the final representa- for sharing and processing such information. A major tion the unique connectivity layer is essential, but the stumbling block has been the lack of agreement on user can choose which other layers to keep. The InChI standard ways of structuring and encoding molecular algorithm converts input structural information into information (i.e., chemical structures and properties).
    [Show full text]
  • NIH Chemical Waste Tag Guidance Tool Questions, Please Contact ORF/DEP at 301-496-7990
    NIH Chemical Waste Tag Guidance Tool Questions, Please Contact ORF/DEP at 301-496-7990 The Office of Research Facilities, Division of Environmental Protection has created a new chemical waste tag for the NIH Maryland Facilities to comply with the new EPA hazardous waste generator regulations. Instructions for filling out the new chemical waste tag can be found on the back of the tag: Step 1: Review Instructions on Back of Waste Tag (see image below): Step 2: Fill out Chemical Waste Identification Check Boxes on Front of Tag (image below): Choose the applicable chemical hazard labels on the tag (see the front of tag: checkboxes image below). Below is advice to help determine the hazards of the chemical wastes you generate. The new regulations require that you can show to a Maryland Department of the Environment (MDE) or Federal (EPA) inspector how you chose the hazard(s) you checked on the tag. The resources available to identify your waste’s hazards are: - The sds (safety data sheet) of each hazardous chemical that is in the waste container (Priority Reference) - The hazard labels and warnings on the bottles that you used in generating the waste (Priority Reference) - NLM- PubChem https://pubchem.ncbi.nlm.nih.gov/ (Priority Reference) - Knowledge of the hazards from your research protocols and/or processes - Testing (pH paper is commonly used to determine whether the waste is corrosive – remember, pH paper only works if the waste contains some water) - Advice you receive from DEP In addition to these resources, below are examples of various chemical hazard classes and some examples of chemicals that have these hazards.
    [Show full text]
  • Use of Computational Models to Predict the Toxicity of Compounds Released from Medical Device Materials
    Use of Computational Models to Predict the Toxicity of Compounds Released from Medical Device Materials Ron Brown Risk Science Consortium, LLC MDCPSS and CTSS Webinar: Practical Application of Computational Models to Predict Release Kinetics and Toxicity of Compounds Released from Medical Devices 1 Because of time restrictions, it’s not possible to discuss all aspects of using computational models for toxicity assessment of medical devices. Goals of this presentation are: mention some new and potentially useful programs that you may not be aware of Caveats provide pointers to online resources to allow you to investigate these online tools in more detail at your convenience. Apologies to our friends from the CTSS, but the webinar will primarily focus on tools for the safety assessment of medical devices. 2 Explore updates to open source comptox models Review the need for expert review of model-derived predictions Overview Provide recommendations for additional training in the field Provide update on new sources of toxicity information 3 Explore updates to open source comptox models Review the need for expert review of model-derived predictions Overview Provide recommendations for additional training in the field Provide update on new sources of toxicity information 4 Have data Don’t have data Ideally have data to estimate exposure and Use conservative Why do we derive Tolerable Intake default assumptions (TI) values for (e.g., worst case need to use compounds released exposure estimate, TTC computational from device materials. as a default TI) models? In reality, exposure and Use computational toxicity data are not models to estimate available for many exposure and toxicity.
    [Show full text]
  • QSAR Based Model for Discriminating EGFR Inhibitors
    Singh et al. Biology Direct (2015) 10:10 DOI 10.1186/s13062-015-0046-9 RESEARCH Open Access QSAR based model for discriminating EGFR inhibitors and non-inhibitors using Random forest Harinder Singh1, Sandeep Singh1, Deepak Singla1, Subhash M Agarwal2* and Gajendra P S Raghava1* Abstract Background: Epidermal Growth Factor Receptor (EGFR) is a well-characterized cancer drug target. In the past, several QSAR models have been developed for predicting inhibition activity of molecules against EGFR. These models are useful to a limited set of molecules for a particular class like quinazoline-derivatives. In this study, an attempt has been made to develop prediction models on a large set of molecules (~3500 molecules) that include diverse scaffolds like quinazoline, pyrimidine, quinoline and indole. Results: We train, test and validate our classification models on a dataset called EGFR10 that contains 508 inhibitors (having inhibition activity IC50 less than 10 nM) and 2997 non-inhibitors. Our Random forest based model achieved maximum MCC 0.49 with accuracy 83.7% on a validation set using 881 PubChem fingerprints. In this study, frequency-based feature selection technique has been used to identify best fingerprints. It was observed that PubChem fingerprints FP380 (C(~O) (~O)), FP579 (O = C-C-C-C), FP388 (C(:C) (:N) (:N)) and FP 816 (ClC1CC(Br)CCC1) are more frequent in the inhibitors in comparison to non-inhibitors. In addition, we created different datasets namely EGFR100 containing inhibitors having IC50 < 100 nM and EGFR1000 containing inhibitors having IC50 < 1000 nM. We trained, test and validate our models on datasets EGFR100 and EGFR1000 datasets and achieved and maximum MCC 0.58 and 0.71 respectively.
    [Show full text]