User Manual pdf - AiiDA
Contents
1. ve Source Author Title Type Duration mg L EAT3 2001 EC50 FW 72h 0 00013 Kammenga 1994 EAT3 2001 EC50 FW 48h 0 0003 Kammenga 1994 EAT3 2001 EC50 FW 24h 0 0017 Kammenga 1994 Figure 4 5 Sources table for the Prionchulus punctatus species 13 AQUATIC ECOTOXICITY INDICATORS 6 HC and HC Hazardous Concentration 5 i8 Description HC 7 HC MPNEC Z Figure HC Lc and 95 confidence Method Phyla Species Min A HCS Max s Units Aldenberg Phyla 18 0 00393 0 0181 0 0479 mg L US EPA Phylum 18 0 00506 0 0161 0 0512 mg L Aldenberg Species 240 0 00477 0 00714 0 0102 mg L US EPA Species 240 0 00323 0 00666 0 0137 mg L HCS is the Hazardous Concentration at which 95 of all species are protected with a probability of 95 HC5 Phyla Species comparaison CAS 87865 Concentration mg L 0 00506 0 00393 0 00323 Aldenberg Phyla US EPA Phyla Aldenberg Species US EPA Species Bl min max e HC5 Figure 4 6 Summary table and interactive graph of the HC indicator 14 AQUATIC ECOTOXICITY INDICATORS The third tab called HC allows you to have access to information regarding the Hazardous Concentration 5 indicator AuDA allows you to calculate this indicator according to two methods see ADA methodology guide e Aldenberg method e US EPA method The summary table contains four lines see 7 figure 4 6 two for each method Indeed the HC indicator2. 72 20 8 Pesticide 3 4 5 6 9 9 Hexachloro 1a 2 22 3 6 6a 7 7a octahydro 2 7 3 6 dimethanonaphth 2 3 b oxirene 1a alpha 2 beta 2a beta 3 alpha 6 alp peop pp ppp ppp pp News m Figure 3 5 AiiDA s substances database Please note that you can launch the same above search in the Species database to find a particular species or to identify a phyla The species database is directly linked to the IT IS database Integrated Taxonomic Information System AQUATIC ECOTOXICITY INDICATORS The aquatic ecotoxicity indicators Accessing to the various aquatic ecotoxicity indicators uncertainties and source tests after having selected a substance Description of the substance The key information on each substance 58 Description HC 7 6 HC Substance description 87865 Name Smile QSAR Weight Solubility Use Type s MPNEC Figure 1039 Pentachlorophenol Oc c c c c1CI CI CI CI c1CI Phenols 266 34 g mol 14 mg L Preservative ANTIMICROBIAL AGENTYHERBICIDE Pesticide Figure 4 1 Substance description AQUATIC ECOTOXICITY INDICATORS After having selected a molecule thanks to the search function you are automatically re routed towards a results interface that has several tabs The first tab see figure 4 7 called Description sums up the key information of the substance available in AuiDA s database This data made it possible to have the A M I Assessment of
3. AUDA software handling i Connexion Access to AiiDA To access to AiiDA you must connect to the following web address and possess a user license http aiida toolsdenv com Then click on the Login tab top right of the page see Figure 2 1 Login Username Password Conditions lues et accept es O Connexion Cycleco 1011 avenue L on Blum 01500 Amb rieu en Bugey France T l 33 0 4 37 86 07 12 Contact odilon hugonnot cycleco eu Figure 2 1 AuDA connexion interface a Home page Access to AiiDA In the left drop down menu you will find various sections e Home welcome page with AiiDA news e Data Search allows you to search a substance in particular as well as the substances toxicity comparison function e AiiDA Database gathers the various AiiDA bases SOFTWARE ACCESS gt Substances gives an access to the substances database classifiable by name type or QSAR category gt Species gives access to the AiiDA species database classifiable by kingdom group phylum or by name gt Sources Databases gives access to the various AiiDA ecotoxicological databases including the tests gt All Indicators Table gives access to an Excel file that includes the indicators values and their uncertainty for the whole of the AiiDA inventory substances gt A M I gives access to the pdf document that includes the A M I gt 2 Cedric v Home My Account amp Admin Q Data Search Logou
4. down your group of substances by using the advanced search function and by adding filters on the various parameters Type Chemical Name Phyl Viev Comp Organique Benzaldehyde 2 hydroxy dodecyl oxime branched Selected Group Group Filter Q aldenydel i Group compare Organique Reaction mass of 2 2 Oxydiethanol propoxylated and Formaldehyde polymer with Organique 1 Naphthalene carboxaldehyde Organique 4 Phenoxybenzaldehyde Organique 5 Hydroxymethyl 2 furancarboxaldehyde Organique Acetaldehyde Organique Trichloroacetaldehyde oo amp uv amp amp wl n w Organiquelo Chlorobenzaldehyde Figure 6 5 Selection of the ald byde substances group Group toxicity positioning graph Once you have selected your group and the comparison module is run a positioning graph by decreasing toxicity will be offered to you This graph will allow you to identify the toxicity of a specific group compared to the whole of the AiiDA database and determine its dangerousness for the aquatic environment 22 Le _ m E e g _ _ y W E o o UPCOMING UPDATES 0 01 0 001 0 0001 0 00001 0 000001 0 0 All HC50 All HC5 500 1 000 1 500 2 000 2 500 3 000 3 500 4 000 4 500 5 000 5 500 6 000 6 500 7 000 Substance position from the most toxic to the least toxic Source AiiDa v1 0 Tools4env Figure 6 6 Ald hyde substances group positi
5. guide e The retained species as the most sensitive to the substance as well as its phylum e The number of acute and chronic tests as well as their allocation within the species and the phyla used to determine the safety factor This level of information allows to judge the relevance of the PNEC To access to information on the source test that was retained to determine the PNEC value just click on the value of the latter see 7 figure 4 7 A second table will show up see 2 figure 4 7 giving access to the details of the test such as for example the original base the endpoint the length the author the title the source the date of publication etc 15 AQUATIC ECOTOXICITY INDICATORS Description HC HC PN EC and Assessment Factor PNEC Figures Acute Chronic AF Most Sensitive Species Phylum Tests Species Phyla Tests Species Phyla 10 Elodea canadensis Magnoliophyta 1411 214 17 170 50 12 S edicted No Effect Concentration is the concentration below which exposure to a substance is not expected to cause adverse effects Data Source pyec Water Test Conc Base X Endpoint z Source Author Title Type Duration mg L Sensitivity of Submersed Freshwater Macrophytes and Endpoints in 21d 0 004 Environ Pollut 153 1 Arts G H P J D M Belgers C H Hoekzema and Aquire_5 EC50 199 206 J T N M Thissen Figure 4 7 PNEC summary table and source Laboratory Toxicity Tests 16 SSD CURVES AND GR
6. tabs see 2 figure 6 2 allow you to access to the molecules toxicity positioning graphs compared to the whole of the present substances in AuDA The positioning is calculated either according to the phyla or according to the species and allows you to quickly have a view of the impact of the substances The 1 and 2 curves in figure 6 4 respectively represent the whole of the HC and the HC classified by decreasing toxicity order 21 UPCOMING UPDATES All HC50 All HC5 CAS 1897 45 6 2 4 5 6 Tetrachloro 1 3 b 54 Species covered CAS 60207 90 1 1 2 2 4 Dichlorophenyl 32 Species covered CAS 17804 35 2 N 1 Butylamino carbony ao 29 Species covered 0 001 a E o d 9 w o U 0 0001 0 00001 0 000001 1 000 1 500 2 000 2 500 3 500 Substance position from the most toxic to the least toxic Source AiiDa v1 0 Tools4env Figure 6 4 Toxicity positioning graph calculated for the species Comparison by group Comparing the toxicity of substances which have neighbouring molecular properties In the Data Search section you can select a group of molecules thanks to the Group Filter search window see 1 2 figure 6 5 All you have to do then is click on the Group Compare button so as to access to the vatious group comparison graphs Please note that the group comparison module only allows to compare a maximum of 500 substances You can also narrow
7. the Mean Impact see the methodology guide of the AUDA tool model run A 3D representation of the molecule is also proposed You can rotate it by clicking on the left side of the mouse and zoom by scrolling or clicking on the right side of the mouse this function is not available on Internet Explorer HC Hazardous Concentration 50 The second tab called HC allows you to access to all the Hazardous Concentration 50 indicator information This tab is itself divided in 4 sub tabs see figure 4 2 HC Acute HC Acute Chronic HCszo Chronic HC All Figure 4 2 HC indicator sub categories Acute gathers the Acute HC information which is calculated from only acute aquatic ecotoxicity tests Acute Chronic see 3 figure 4 3 gathers the HC information which is calculated from the all the acute and chronic tests see A DA methodology guide Chronic gathers the Chronic HC information which is calculated from only chronic aquatic ecotoxicity tests HC an see 7 figure 4 3 gathers and synthesizes in a chart all the HC information which is calculated by AiiDA 10 AQUATIC ECOTOXICITY INDICATORS HCso ALL the summary table m PNEC Figure Most Sensitive Phylum Less Sensitive Phylum Phyla Species Tests mg L mg L mg L Acute 16 213 1215 Nemata Ascomycota EN a 0 00522 mo 16 mg L Acute Chronic 0 164 0 326 0 648 4 3 240 999 Nemata Ascomyco
8. towards the list of phyla used for the HC calculation 11 AQUATIC ECOTOXICITY INDICATORS HC o Acute Chronic Acute Chronic These 3 tabs provide access to all the information that allowed the calculation of the various indicators This information is spread over three levels phyla species and tests Substance Test Base ECso Substance Species Base ECsos p Substance Phylum Base HCso Each of these three levels corresponds to a secondary tab the used phyla are inventoried in the Phyla tab see 7 figure 4 3 The same summary table can be found but this time on a phyla level You then just need to click on one of these phyla see 2 figure 4 3 to have access to the information on the species which compose it in the Species tab see 3 figure 4 3 AiiDA A a gt Description 6 HC 7 HC WIPNEC LZ Figure Acute Chronic f Phyla Tests 1 3 Phyla a Min HC50p Max Most Sensitive Species Less Sensitive Species E Species Tests mg L mg L mg L mg L mg L 0 0005 0 00237 0 0113 10 22 0 000184 Prionchulus punctatus 1 44 Monhystera disjuncta Arth 441 0 668 1 01 Chordata 0 0624 0 0779 0 0973 71 450 0 00455 Oncorhynchus clarki 3 55 Xenopus laevis Phylum e N 236 0 0236 Parastenocaris germanica 147 Deleatidium 12 AQUATIC ECOTOXICITY INDICATORS Figure 4 3 HC Acute Chronic indicator interface and phyla summary table
9. APHS Ci SSD Curves and Graphs So as to facilitate the interpretation of the various aquatic ecotoxicity indicators ADA provides a series of interactive and intuitive graphs The PSD and SSD Curves Phyla Sensitivity Distribution Species Sensitivity Distribution 5 Description 6 Hes 6 HC MPNEC Figure Q Search gt CAS 1897456 100 3 Show Label 90 Show Phyla max HC Mean 80 96 Tr cheophyta 70 96 Bacillariophyta a 60 Chlorgphyta Chlorophyta E Chordata E 50 Mollusca Tracheophyta R 40 30 20 96 10 PNEC I l ox U Log Concentration mg L Figure 5 1 PSD Curve Phyla Sensitivity Distribution SSD CURVES AND GRAPHS The SSD curves give a representation of the percentage of the affected species or phyla according to the logarithm of the pollutant s concentration Ideally this effect concentration relationship follows a lognormal distribution which gives for SSD curves a cumulative display S cutve see figure 5 1 confidence interval can also be determined especially narrow as the quantity and the quality of the available data is good This interval allows to calculate a 95 safety value The HC 95 for example indicates the pesticide concentration for which 5 of the species will be affected with a probability of 95 You can also find on the same graph the various aquatic ecotoxicity indicators provided by AiiDA PNEC HC and HC as well as their 95 sa
10. In the Species tab we find the same summary table but this time on a species level figure 4 4 You then just need to click on one of these species see 7 figure 4 4 to have access to the source tests which compose it in the Tests tab see 2 figure 4 4 In the Tests tab we find a sources table which gives us information on the ecotoxicological tests that have been used for the calculation see 7 figure 4 5 You can sort or filter the tests by using the above each column search window see 2 figure 4 5 i8 Description HC 7 HC WIPNEC Figure Acute Chronic Phyla f Species for phylum Nemata Tests 2 Min EC50s Max Must Sensitive Test Less Sensitive Test Species gt Tests Extrapolation mg L mg L mg L mg L mg L Prionchulus punctatus 3 03E S 0 000184 0 00112 3 5 91E 5 0 000773 EC50 Acute gt EC50 Chronic Tobrilus gracilis 0 000221 0 00029 0 000381 3 0 000232 0 000336 EC50 Acute gt EC50 Chronic Aporcelaimellus obtusicaudatus 0 00032 0 000565 0 000997 3 0 000436 0 000909 EC50 Acute gt EC50 Chronic Dorylaimus stagnalis 0 000258 0 000508 0 000999 2 0 000436 0 000591 EC50 Acute gt EC50 Chronic Figure 4 4 Summary table of the species present in the Nemata phylum iS Description HC HC 50 s MPNEC Figure Acute Chronic Phyla Species for phylum Nemata 4 Tests for Species Prionchulus punctatus Water Test Concentration Endpoint
11. Mollusca siliquoidea E punctatus Tracheophyta T Ps udoMirchneriella subcapitat ES yprinys carpio o 40 astergsteus aculeatus Li nic higScus tenuiremis z elson chiltoni minor 30 nchus mykiss yprigodon variegatus elosfomus xanthurus Mugfl cephalus Nayicula pelliculosa 20 96 Pifiephaies prometas SKeletonema costatum laxias truttaceous s 3 mias maculatus ssostrea virginica 10 NEC B ratya ARTE i Eudaphiitis urvilli Seudaphritis urvillii HC5 9 emm gouldi I a Americamysis bahia ox U atipes 5 4 3 2 1 0 1 2 Log Concentration mg L Figure 5 2 SSD Curves Species Sensitivity Distribution 18 SSD CURVES AND GRAPHS Comparison graph Comparison of a substance to the others of the database The Substance comparison tab allows you to access to the graph which classifies the various molecules of the AiiDA database by order of increasing toxicities The coloured point represents the HC log of the molecule that you are studying and the blue curve represents the whole of the HC log of the molecules present in the database see figure 5 3 With a single glance this figure allows you to have an idea of the toxicity of this molecule compared to the others 2 Description HC HC MPNEC LZ Figure Q Search gt CAS 1897456 Globale Comparison of HC50 JE 4 100k CAS 1897 45 6 10k Chlorothalonil 2 4 5 6 1k 100 7 10 o amp c 1
12. R t 0 1 e E e 0 01 0 001 0 0001 0 00001 0 000001 Ok lk 2k 3k 4k 5k 6k 7k Substance position from the most toxic to the least toxic Figure 5 3 Substances distribution curve of the AuDA database by increasing toxicity order All the graphs present in Ai1DA also offer the possibility to zoom on a particular area All you have to do is click and hold down the left mouse button and highlight the desired area To dezoom and go back to the overall view just click on the reset zoom link which appears on the top right during a zoom 19 SSD CURVES AND GRAPHS Comparing substances The substances and group comparison module in AuDA Comparison of chosen substances Comparing the toxicity of selected substances In the Data Search section you can select the molecules that you want and add them in the Selected Substances table You then just have to click on the Compare button to access to the various comparison graphs Note that the substances comparison module only allows to compare a maximum of 5 substances To compare more substances you need to carry out a group comparison phase refer to the following paragraph Selected substances CAS 1897 45 6 Name 2 4 5 6 Tetrachloro 1 3 benzenedicarbonitrile CAS 17804 35 2 Name N 1 Butylamino carbonyl 1H benzimidazol 2 yl carbamic ac CAS 60207 90 1 Name 1 2 2 4 Dichlorophenyl 4 propyl 1 3 dioxola
13. Version TOOLS4ENV AiiDA Aquatic Impact Indicators DAtabase Lr AiDA User manual TOOLS 4 ENV AiiDA User Manual Version 3 00 Tools for Environment 4 Rue de la Ch tellenie 1635 La Tour de Tr me Switzerland Dr J r me Payet Email jerome payet cycleco eu Ing Odilon Hugonnot Email odilon hugonnot cycleco eu Date May 2014 Language English Availability PDF file Foreword The lack and the difficulty of access to ecotoxicological data as well as the complexity of the implementation of calculation and methods make the use of the representativity of aquatic ecotoxicity indicators difficult To overcome this issue AiiDA provides the seventhy biggest worldwide aquatic ecotoxicity database OPP Fathead Aquire ECHA CERC USGS EAT OECD IUCLID It provides more than 500 000 unique and referenced ecotoxicological tests on more than 8 000 species and 34 phyla This global database is used to automatically calculate the different aquatic ecotoxicological indicators as well as their uncertainties according to the official Technical Guidance Document TGD AiiDA covers 22 000 molecules including 13 500 with an ecological representativity of 3 phyla or more The ecotoxicological indicators gathered in AiiDA are e HCa Hazardous Concentration 50 calculated with the AMI Assessment of Mean Impact method an outcome of Dr J r me Payet 2004 thesis The risk assessment is calculated with the help of the Stu
14. can be calculated for the phyla and for the species for more details see the AUDA methodology guide In the summary table you can find the total number of phyla and species that have been used for the calculation as well as the 95 confidence intervals To obtain more information on the source tests used for the calculation of the indicator just click on the number of species or phyla so as to be re routed In order to interpret more easily the various values of the HC indicator AiiDA provides an interactive graph which compares the various values at the logarithmic scale You may display ot hide the confidence intervals to facilitate their comparison see 2 figure 4 6 PNEC Predicted No Effect Concentration The PNEC tab allows you to access to the Predicted No Effect Concentration indicator The Concentration without a predictable effect can be used to evaluate the risks for aquatic organisms It indicates a concentration for which no effect is expected on the whole of organism The summary table gives access to the following information e The PNEC in mg L e The safety factor AF this parameter depends on the number of acute and chronic tests available in the database for the calculation of the PNEC It allows to take into account the variability and the uncertainties It divides the weakest observed concentration so as to prevent the possible risks of an ecological under representation further details in the AuDA methodology
15. dent table This indicator is used by models such as USEtox to determine the characterisation factors of aquatic ecotoxicity within the frame of a LCA e HC and its confidence interval Hazardous Concentration 5 calculated with the Aldenberg method 2000 or the SSD Species Sensitivity Distribution extrapolation method of US EPA 2005 e PNEC Predicted no effect Concentration calculated with the recommendations of the Technical Guidance Document on Risk Assessment EU 2003 This indicator is used within the risk assessment approach and within the legal frame To learn more on the calculation methodology of indicators and risk assessment we invite you to read the methodology guide of AiiDA which is available on the AiiDA internet platform and which lists the successive stages for creating data Table of content Context and Objectives COHIOXE Lo oic pb bna ttu toot butu But 1 OBJectives 5 o SIs Gs la Gs o n n o ERR OE 2 Software Access GonnectlOn 2 nie Sees E E E a E a 4 Home pag e D D OP B PR EO E ORE an ea 4 Search Tools Data Search AE A EU ERR LARES NEU EN VR QUAE VEN VAR oV 6 Substances search functionalities 7 Results table advanced search 7 The Batch mode Erreur Signet non d fini Substances database otto nis Env o einen 8 Aquatic ecotoxicity indicators substance descriplion co ete ble re
16. e va bemeyeblboseyeb bevepe ias 9 FA C E M C 10 HC5o a11 Summary Table ieu hikes eet due era depu tE s sub aues uo dus due duasa da 11 HCzso Acute Chronic Acute Chronic LL 12 HC and HC 5 95 PERTE PE PE EC PE CE OO PE ES 14 PNEG 56 8 EE EGR AOA E 15 SSD Curves and Graphs LPSD and SSD Curves erar raa aere en ee 17 Comparison Graph randonnee nine etate po alode EE 19 Substances comparaison Comparison of selective substances 20 The SSD and PSD comparaison graphs seen 21 The relative toxicity Grapfis as acoso i ouo tete eco dee dant oce ep den idees 21 Comparison per group inner diet 22 Group relative toxicity Grab sues p ee de ees dati lee Ur aded oue 22 Upcoming updates Future evolutions of AiiDA 24 CONTEXT AND OBJECTIVES Context and objectives This AuDA user guide gathers all the information that is necessary to obtain various aquatic ecotoxicity indicators Context An alarming situation of the state of waterways According to an international study which was published in Nature journal in 2010 close to 80 of the worldwide population i e close to 5 billion people live close to deteriorate or polluted waterways This situation jeopardizes the access to water and the biodiversity All worldwide scie
17. fety interval see 7 figure 5 1 This allows to rapidly bring together the entirety of the available information on a same figure and to use it to analyse the toxicity of the substance You can display or hide the phyla or the species by simply clicking on their name in the corresponding list see 2 figure 5 1 It should also be noted that by pointing with the mouse the various points of the graph you can display an information box which gives information on the concentration and the percentage of the affected species or phyla The graphs are printable and downloadable in the form of JPEG images or PDF files and can be customized by displaying or hiding the whole of the Labels or the Phyla Species see 3 figure 5 1 iB Description HC HC W PNEC ZFigure Q Search gt CAS 1897456 100 Physella acuta b Gipangepaludina malleata jx pedesmus acutus var acutus d planorbis exustus a macrocopa 90 S pr Hbertina HC 95 min nia pulex Alitriche platycarpa HC 95 max emna trisulca Mytilus edulis HC Mean 80 Qfcorhynchus kisutch Penaeus aztecus PNEC xr fea puttalli Pot mogeton crispus a CE T gibba p HC50 oea canadensis A 70 nop dm demersum HC5 fiophyll m spicatum ip macrochirus T M 9 8 Daphyia magna Bacillariophyta 60 3 nocharis 77 naeu duorarum O Chlorophyta amp lorea pyrenoidosa e a agister Chordata E aliglla tertiolecta z 50 HC50 mis niloticus
18. n 2 yl methyl Delete All Figure 6 1 Substances selection table for comparison Once the comparison module is launched you will have access to a new page which contains 4 tabs see figure 6 2 Select Substance Z Comparison Graph 1 2 Phyla Sensitivity Distribution Species Sensitivity Distribution Positioning HC and HC Phyla Positioning HC and HC Species Figure 6 2 Comparison module with its 4 tabs a v y u 9 R UPCOMING UPDATES The SSD and PSD comparison graphs The first two tabs see 7 figure 6 2 allow to access to the PSD and SSD comparison graphs Phyla Species Sensitivity Distribution CAS 1897 45 6 2 4 5 6 Tetrachloro 1 3 b 6 Phyla covered m Hc CAS 17804 35 2 N 1 Butylamino carbony 8 Phyla covered m Hc CAS 60207 90 1 1 2 2 4 Dichlorophenyl 7 Phyla covered m uc Log Concentration mg L Figure 6 3 3 pesticides PSD comparison graph These graphs provide the values of the different HC HC and PNEC indicators see 2 and 3 figure 6 3 or each of the chosen substances as well as the number of the represented phyla of species see 1 figure 6 3 Each value displayed on the graph is clickable and takes you directly to the details of the calculation and to the tests which made it possible to have it determined These graphs make it possible to identify the least impacting substance for the aquatic environment The toxicity positioning graphs The two last
19. ntific studies relative to aquatic samples highlight the presence of hundreds of micro pollutants in almost every waterway of industrialized countries Aquatic ecotoxicology a beginning response Since the massive use of chemical products many adverse consequences have been observed on Man and his environment From there on scientists have tried to determine and quantify the toxicity of substances emitted in the aquatic environment Ecotoxicity can be defined as being the extension of the term toxicology a science that studies the effects of a pollutant on an organism and an ecosystem To make it easy one can say that toxicology is a domain that integrates the ecological and toxicological effects of chemical pollution on populations the communities and the ecosystem with the action transport transformation and degradation of these pollutants on the environment Forbes et al 1997 Ecotoxicological tests are part of the tools that have been developed so as to evaluate the impact of substances on the environment In practical terms an ecotoxicological test is an experimental test or bio test that determines the effect of one or many products on a group of selected organisms in clearly defined frameworks Keddy et al 1994 These ecotoxicological tests are primary variables that can be statistically treated so as to lead to usable indicators in various scientific methodologies and regulations Ecotoxicologic Risk Assessment Life Cycle As
20. oning graph 23 UPCOMING UPDATES Upcoming updates The potential developments of AiDA and the upcoming udpates lt AiiDA s future evolutions Update of the database and improvement of the tool s functionalities Ecotoxicological tests databases such as AQUIRE and REACH Echa Chem which make it possible for ADA to operate will be updated annually The aquatic ecotoxicity indicators will be updated in case of possible regulation changes or calculation methods changes in the technical guidance document In the long run the next version of AiiDA may be enriched by the various actors themselves They will be able to create their own account and directly put forward their own ecotoxicological tests which will be incorporated into the database after the administrator s verification and validation These various actors will represent a great source of improvement of the global database They will also help verify the data coherence 24
21. que Acetaldehyde Organique Trichloroacetaldehyde POP YD PP P P 2 3 5 Organique 5 Hydroxymethyl 2 furancarboxaldehyde 3 5 3 3 Organique o Chlorobenzaldehyde View 1 79 of 79 substances Figure 3 2 Results table interface It 1s also possible to launch an advanced search in the results list by using the magnifying glass in the bottom left corner of the table see 2 Figure 3 2 new window then opens up allowing you to launch more precise searches on each parameter see Figure 3 3 This advanced search function allows you to combine several requests In the example of figure 3 3 the advanced search function displays only the molecules which do not have Nitro in their name which belong to organics represented on more than 3 phyla and having Chlorine in their chemical formula SEARCH FUNCTIONS AND Chemical Name Type Phyla Smyle Reset Advanced Search equal v Organique mm greater or equal 3 om contains j cl f Figure 3 3 Advanced search interface The substances database The chart of all the substances that are available in AiiDA It is also possible to launch a search in the AiiDA substances database where all the molecules are recorded see Figure 3 5 In order to do this you just have to fill in the CAS number or the Chemical Name search windows This a
22. rce database Once a molecule is identified to have access to the aquatic ecotoxicity indicators click on the magnifying glass on the right of the table The substances comparison function Molecules comparison use the plus sign on the right of the table see 4 Figure 3 1 which allows you to select up to 5 molecules so as to compare their toxicity Once they are selected the molecules appear in the Selected Substances table You then have to click on the Compare button to access to the vatious comparison graphs Class comparison use the Selected Class search window see 5 Figure 3 7 to select a chemical class of maximum 500 molecules and compare the toxicity of the class with the entire molecules AiiDA database Results table advanced search When a search leads to several responses AiiDA provides a results table This results table can be classified by increasing or decreasing CAS order by molecule name alphabetical otder or by phyla number order represented by simply clicking on the columns headers see 1 Figure 3 2 n a n a 66 77 3 67 36 7 67 47 0 75 07 0 75 87 6 89 98 5 E 2 CAS Type Chemical Name Phyla view Cp Organique Benzaldehyde 2 hydroxy dodecyl oxime branched 1 3 Organique Reaction mass of 2 2 Oxydiethanol propoxylated and Formaldehyde polymer with benzenamine and 2 1 m Organique 1 Naphthalene carboxaldehyde Organique 4 Phenoxybenzaldehyde Organi
23. sessment Regulations etc CONTEXT AND OBJECTIVES Aquatic impact calculation models Ecotoxicological tests Risk assessment models Impact score in LCA Legislation Environment protection mesures Figure 1 1 Importance of ecotoxicological tests in LCA and in Risk Assessment Difficulties met in aquatic ecotoxicity The reality as well as the importance of ecotoxicological impacts of industrial chemical substances on waterways have been well proved Despite this impacts are rarely considered in the ecodesign context The methods used to determine the impacts exist and are recognized at the international level and yet are often neglected because of the following 3 black spots e Lack of ecotoxicological data e Difficulty of access to data and their lack of traceability e Complexity of calculation and methods implementation In this context Tools for environment has taken the initiative to create a database that puts together all internet free access available ecotoxicological tests by bringing together amongst other things present tests on European platforms ECHA IUCLID et American platforms 4QUIRE OPP USGS This allows to obtain a worldwide ecotoxicological database with the most exhaustive data Objectives of AiiDA The automatic calculation of various ecotoxicological impact indicators AuDA allows the automatic calculation of various aquatic ecotoxicological indicators as well as their corre
24. sponding uncertainty using the official TGD Technical Guidance Document The objective of this project is to create a source of ecotoxicological test regularly updated dynamically linked to the calculations of various aquatic indicators In this way the ecological representativity is improved as well as the corresponding uncertainty The update of A DA using the totality of the database available tests will have a direct influence on the values of the various indicators CONTEXT AND OBJECTIVES Traceability of the aquatic ecotoxicological indicators AiiDA allows the traceability of the calculations and to go back to the entire set of the initial used tests This traceability totally inexistent to this day is a major asset for the ecodesign field Lack of exotoxicological REACH Regulation AiiDA database US EPA Automatic calculation A script Distribution platform Figure 1 2 Cycleco s initiative to resolve the problems linked to aquatic ecotoxicity ie Research Universities Consultants Complexicity of methodology Difficult data access Aquatic exotoxicity Public BDD Global BDD ITscripts Internet Site Actors ECHA REACH regulation IUCLID a lnidicators Distribution platform treacability calculation system p Institutions Figure 1 3 ADA operating principle diagram SOFTWARE ACCESS Ci Software access Connexion and first steps on
25. t Welcome to AiiDA Substances A Ecotoxicity Database Species Sources Databases a8 Learn more All Indicators Table ke d AMI Database Figure 2 2 Welcome page AuD A interface The horizontal menu above the page also allows to access to the various sections of the database once you have left the welcome page In the upper right the user tab including the user pseudonym allows you to have access to your user information see figure 2 3 the help section and to disconnect User Account weicome De ft Home gt My Account sore User 2 User Info Username demo Email demo cycleco eu Company Cycleco Expire 2030 12 18 5 Role user Status active Figure 2 3 AuDA user interface SEARCH FUNCTIONS The search functions Use of the substances search function and the Batch mode for requests regarding several substances Data Search Substances search functionalities Li aia Search a 5 Select Su bstance Select substances Quick Find Q Molecule Type CAS 90 02 8 100 52 7 75 07 0 104 88 1 13181 17 4 67 47 0 6203 18 5 10031 82 0 123 08 0 123 15 9 100 10 7 6361 21 3 There are several ways of searching for a substance in A DA By CAS by typing a part or all the CAS number in the dedicated search window that is dedicated see 1 Figure 3 1 By Name by typing the name of the molecule or a synonym You are allowed to type a part of the name of the substance S
26. ta EE NW 1 0023 7 mo 7 27 mg L Chronic 0 282 0 461 0 756 50 5 Annelida Euglenophycota P inan 287 mpl HC50 is the hazardous concentration of a chemical at which 50 of the species are exposed to a concentration above their EC Figure 4 3 ACs 4 tab interface This summary table contains 3 lines one for each indicator where you can find several levels of information that you can classify by increasing or decreasing order by clicking on the columns headers The HC values and their uncertainty see 2 figure 4 7 Mean gives the HC50 value in mg L and Min Max the minimum and maximum framewotk values taking into account the uncertainty The statistical information on tests the Phyla Species and Tests columns respectively indicate the number of phyla of species and of tests that were used to calculate the indicator as well as its uncertainty The blue bars see 4 figure 4 7 represent the degree of purity of the indicator by doing a tests report which values have not been extrapolated compared to the number of total tests The most and the least sensitive phylum the two last columns Most Sensitive Phylum and Less Sensitive Phylum allow the identification of the most sensitive phyla and the most resistant to the concerned substance phyla To obtain additional information on each indicator just click on the number of phyla see 3 figure 4 3 so as to be re routed
27. tarting as of 3 characters AiiDA will automatically suggest a list of potential corresponding names in the response table see 2 Figure 3 7 a Comparison LZ Comparison Graph Organique v QSAR Class AI Type Organique Organique Organique Organique Organique Organique Organique Organique Organique Organique Organique Organique Salicylaldehyde Benzaldehyde Acetaldehyde 4 Chlorobenzaldehyde 2 Database A DA Database x Chemical Name 3 5 Dibromo 4 hydroxybenzaldehyde O 2 4 dinitrophenyl oxime 5 Hydroxymethyl 2 furancarboxaldehyde 4 Dimethylaminocinnamaldehyde 4 Ethoxybenzaldehyde 4 Hydroxybenzaldehyde 2 Methylvaleraldehyde P DIMETHYLAMINOBENZALDEHYDE 2 Chloro 5 nitrobenzaldehyde Phyla View Cp 7 w oo oo amp co wjajuaju pjoo oppo p popopo a e Eje Bn ers m A Cedric Selected substances CAS 100 52 7 Name Benzaldehyde CAS 104 88 1 Name 4 Chlorobenzaldehyde CAS 13181 17 4 Name 3 5 Dibromo 4 hydroxybenzaldehyde O 2 4 dinitrophenyl oxime Selected Class Class Filter Q Aldehyde Class compare Figure 3 1 Search function and substances comparison function interface SEARCH FUNCTIONS By Type Category and by Database the selection tabs see 3 Figure 3 7 allow you to filter the results according to the various molecule properties their QSAR category their type Organic Inorganic and Pesticide or the sou
28. utomatically filters the result chart see 7 Figure 3 5 It is also possible to narrow the search by selecting the Molecule Type or the QSAR Class see 2 Figure 3 5 Once the molecule is identified just click on the right of the table magnifying glass to access to the indicators see 3 Figure 3 5 Home Q Search Comparison amp AiDA Database Substances A Species Sources Databases a All Indicators Table ANDA 4 ft Home Molecule Type Pesticide Z QSAR Class All E CAS al m Chemical Name Inorganique m 3 n a IPHENOXYACETAMIDE 50 29 3 E Pesticide dene bis 4 chlorobenzene 50 31 7 Pesticide 2 3 6 Trichlorobenzoic acid 52 68 6 Pesticide P 2 2 2 Trichloro 1 hydroxyethyl phosphonic acid dimethyl ester 56 72 4 Pesticide Phosphorothioic acid O 3 chloro 4 methyl 2 oxo 2H 1 benzopyran 7 yl O O diethyl ester 56 95 1 Pesticide N N Bis 4 chlorophenyl 3 12 diimino 2 4 11 13 tetraazatetradecanediimidamide Diacetate 7 74 9 Pesticide 1 2 4 5 6 7 8 8 Octachloro 2 3 3a 4 7 7a hexahydro 4 7 methano 1H indene 58 89 9 Pesticide 1alpha 2alpha 3beta 4alpha 5alpha 6beta 1 2 3 4 5 6 Hexachlorocyclohexane 59 50 7 Pesticide 4 Chloro 3 methylphenol 60 57 1 Pesticide 1aR 2R 2a5 35 6R 6aR 75 7aS rel 3 4 5 6 9 9 Hexachloro 1a 2 2a 3 6 6a 7 7a octahydro 2 7 3 6 dimethanonaphth 2 3 bJoxirene 62 73 7 Pesticide Phosphoric acid 2 2 dichloroethenyl dimethyl ester 70 30 4 Pesticide 2 2 Methylenebis 3 4 6 trichlorophenol
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