Chemical and Ecotoxicological database and screening tools

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1 Chemical and Ecotoxicological database and screening tools dipbsf.uninsubria.it/.it/qsar/ Dr. Ester Papa QSAR and Environmental Chemistry Research Unit DBSF - University of Insubria - Varese (Italy)

2 In the development and implementation of ecosystem management decisions there is the need to establish scientifically credible risk assessments for chemical stressors. Ecological assessments are required to characterize and diagnose the relative risk of chemical pollutants and to predict future risk as a function of environmental management options. Need of DATA

3 Where to find DATA??? Experiments Literature Handbooks Database Software estimations QSAR

4 DATABASE A database is a collection of records stored in a systematic way, so that they can be easily consulted to answer questions Which kind of data??? Experimental Calculated Bibliography

5 Database can have complex structures on the basis of the number and the typology of informations stored in it Some basic information are necessary to run a database then it is essential to know What we are looking for This allows to extract just the useful information from the global information given by the database CHOOSE THE RIGHT DATABASE

6 OBJECTS of the RESEARCH CHEMICAL STRUCTURES These informations could be stored in the same database or in different databases PHISICO-CHEMICAL PROPERTIES ECOTOXICOLOGICAL PROPERTIES

7 CAS REGISTRY The largest and most current database of chemical substance information in the world containing 29 million organic and inorganic substances Includes substances identified from the scientific literature from 1957 to the present, with additional substances going back to the early 1900s Approximately 4,000 new substances are added each day How many names for a chemical???? Chemical compounds can be described in many different ways molecular formula / structure diagram/ systematic names generic names / proprietary or trade names / trivial names

8 A CAS Registry Number is assigned to a substance when it enters the CAS REGISTRY database. They are assigned in sequential order to unique, new substances identified by CAS scientists for inclusion in the database A CAS Registry Number is a numeric identifier that can contain up to 9 digits, divided by hyphens into 3 parts: DDT [ ] Each CAS Registry Number: is a unique numeric identifier designates only one substance has no chemical significance is a link to a wealth of information about a specific chemical substance

9 Chemfinder This free database includes: Chemical Structures 2D structures & 3D models. Physical Properties MP, BP, CAS RN, & more. Hyperlinks Links to other websites with information about your compound

10 PHYSICO-CHEMICAL PROPERTIES They are fundamental to describe the environmental fate of compounds and for the calculation/estimation of partition coefficients. The most required are Molecular weight Boiling point Octanol water partition coefficient Solubility in water Vapour pressure Koc (org.c part. coeff); Kd(soil water adsorption coefficient) BCF (Bioconc. Factor) Koa (octanol/air part. coeff.) H (Henry s Law constant) Kaw (air/water part. coeff)

11 ECOTOXICOLOGICAL PROPERTIES ENVIRONMENTAL FATE BIOLOGICAL ACTIVITY Degradation Persistence Bioaccumulation Partitioning Toxicity Mutagenicity and Cancerogenicity Endocrine Distrupting Effects Behavioural effects Effects on Poplutations, Communities and Ecosystems

12 The Physical Properties Database (PHYSPROP) The Physical Properties Database (PHYSPROP) contains chemical structures, names and physical properties for over 25,250 chemicals. Physical properties are collected from a wide variety of sources, and include experimental, extrapolated, and estimated values for different properties (melting point, boiling point, water solubility, octanol-water partition coefficient, vapor pressure, pka, Henry's law constant, and OH rate constant in the atmosphere).

13 Currently, PHYSPROP contains the following number of experimental records: Melting Point (10120), Boiling Point (6629), Water Solubility (6340), Octanol-Water Partition Coefficient (13250), Vapor Pressure (2837), pka (1652), Henry's Law Constant (1713), OH Rate (500).

14 EPISUITE The Estimations Programs Interface for Windows (EPIWIN) is an interface program that transfers a CAS to ten separate structure estimation programs. The ten stand-alone programs, that are part of the EPI Suite of Programs, are: AOPWIN - estimates atmospheric oxidation rates BCFWIN - estimates bioconcentration factor (BCF) BIOWIN - estimates biodegradation probability ECOSAR - estimates aquatic toxicity (LD50, LC50) HENRYWIN - estimates Henry s law constant HYDROWIN - estimates aqueous hydrolysis rates (acid-, base-catalyzed) KOWWIN - estimates octanol-water partition coefficient MPBPWIN - estimates melting pt, boiling pt, and vapor pressure PCKOCWIN - estimates soil sorption coefficient (Koc) WSKOWWIN - estimates water solubility

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16 ECOTOX (ECOTOXicology Database System) is a comprehensive computer-based system that provides single chemical toxic effect data for aquatic life, terrestrial plants, and terrestrial wildlife. This data is useful in developing consistent ecosystem management decisions within the US. provides a means to cost-effectively collect standardized and critically needed effects data for a wide variety of ecological risk assessments. integrates three previously independent databases - AQUIRE, PHYTOTOX, and TERRETOX - into a unique system which includes toxicity data derived predominately from the peer-reviewed literature, for aquatic life, terrestrial plants, and terrestrial wildlife, respectively.

17 2 searching menu Three simple steps to obtain Terrestrial/Acquatic data Select Query Parameters Select Report Format Perform Query Different search parameters: Chemical, Taxonomic, Test Results, Test Conditions, Publications/Updates

18 This IUCLID Chemical Data Sheets Information System provides you with an extract of data from the IUCLID (International Uniform ChemicaL Information Database) on High Production Volume Chemicals reported by European Industry in the frame of the European existing chemicals risk assessment programme (about 2600 chemicals included). - General Information. - Physico-chemical data. - Environmental Fate and Pathways. - Ecotoxicity. - Toxicity. - References. IUCLID provides all functionalities to fulfill the requirements for data collection following Council Reg. EEC No. 793/93 in a user friendly and comfortable way. It is the recommended tool to edit and submit data for 'Existing Chemicals' to the European Commission (Evolved to ESIS and IUCLID 5)

19 ESIS (European chemical Substances Information System) is an IT System which provides you with information on chemicals, related to: - EINECS (European Inventory of Existing Commercial chemical Substances), - ELINCS (European List of Notified Chemical Substances), - NLP (No-Longer Polymers), - HPVCs (High Production Volume Chemicals) and LPVCs (Low Production Volume Chemicals), including EU Producers/Importers lists, - C&L (Classification and Labelling), Risk and Safety Phrases, Danger etc..., - IUCLID Chemical Data Sheets, IUCLID Export Files, OECD-IUCLID Export Files, EUSES Export Files, - Priority Lists, Risk Assessment process and tracking system in relation to Council Regulation (EEC) 793/93 also known as Existing Substances Regulation (ESR).

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21 US-EPA PBT Profiler developed as a voluntary screening tool to identify Pollution Prevention opportunities for chemicals without experimental data. Only a small fraction of chemicals currently in commerce, including the 2,000 new chemicals introduced each year, have sufficient data available to perform a thorough evaluation of potential risks. Persistent, Bioaccumulative, and Toxic chemicals: they can accumulate over time to higher concentrations and, therefore, have a higher potential to adversely impact human health and the environment. This Database/ Screening Tool helps to identify PBT chemicals. Based on Multimedia Models QSAR Models Starting information Required CAS number

22 EPA PBT Profiler RESULTS Persistence Bioaccumulation Toxicity o,p'-ddt PBT Profiler Estimate = PBT! Media Half-Life (days) Percent in Each Medium BCF Fish ChV (mg/l) Water 180 1% 34,000 Not Estimated Soil % Sediment 1,600 58% Air 4.6 0%

23 PAN Pesticides Database gives information about the current toxicity and regulatory information for pesticides INFORMATIONS ABOUT Chemical Poisoning Symptoms Toxicity Ecotoxicity Regulatory Water Cointamination

24 Database List Chemfinder: Pysprop: Episuite: Ecotox: IUCLID / ESIS: US EPA Pbt Profiler: PAN Pesticides Database: