User manual IUCLID 5 Import/Export via WebServices
Contents
1. Get Substance by ID Cancel 4 3 Select substance At this stage the user is presented with the list of all substances found within the IUCLID 5 database The endpoint prediction can be assigned to any of these substances Document version 1 0 Page 16 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices Selecting one of them and minute IUCLID5 WebServices Export Wizard CASH 68 12 2 56 81 5 58 D8 2 67 48 1 71 36 3 74 87 3 74 83 9 IUCLID 5 clicking Next starts the export process which may take up to a WEF OECD OECD Mame M M dimethylFarmamide IL C4 DSN 51 glycerol ILIC4 DSN 53 caffeine 1UC4 CSN 50 choline chloride TUc4 DSN 791 butan 1 al ILIC4 DSN 88 chloromethane ILIC4 DSM 59 bramomethane ILIC4 DSN 65 benzoic acid ILIC4 DSN 7 propane 1 2 diol ILI C4 DSN 44 Finish As soon as the export process is finished the user is informed whether data was successfully transferred to IUCLID 5 In case there was a problem a detailed log will be displayed which can help administrators developers identify the issue IUCLID5 WebServices Export Wizard IUCLID 5 The endpoint data was exported successfully Document version 1 0 October 2010 Page 17 of 18 OECD 2 rue Andr Pascal 75775 Paris Cedex 16 France Tel 33 1 45 24 82 00 Fax 33 1 45 24 85 00 ehscont oecd org2. Progress lof 109 of 134 When all selected substances have been transferred the user is informed and the wizard can be dismissed IUCLIDS Import Wizard IUCLID 5 The selected substances were imported successfully Cancel Document version 1 0 Page 9 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices 3 6 Verify imported data After closing the import wizard the newly created database with imported substances can be loaded and viewed The Load Database command is located on the Input page D QSAR Toolbox 2 0 3 144 Document_1 DU r i 01010 e s ih 10100 7 101 gt Profiling gt Endpoint gt Category Definition gt Filling Data Gap ER CAS 9 Select from Database 2 Load Database E Chemical Name 9 Select from Inventory IE Load Inventory Drawing 9 Select from File Delete Chemical IE Load Chemical List Document Single Chemical Chemical List Clicking the Load Database button brings up the Select database form The user needs to select the database which was provided as destination of the import D Select database ERBA OASIS Experimental pk a Eve Irritation ELETOC Genatoxiciby OASIS GSH S ERES RSO kMdatabase Micranucleus I55MIC Micranucleus GASIS Phys chem EPISUITE Repeat Dose Toxicity WEDO Skin Irritation Skin Sensitisation Skin Sensitisation ECETOC Terrestrial IS EP4 ECOTOX Toxicity Japan MALY ToxRefDE Sele
3. 1 0 Page 11 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices 4 EXPORT of data from the QSAR Toolbox to IUCLID 5 A WHAT type of data can be exported selected Toolbox predictions can be directly assigned to substances in the IUCLID 5 database The QSAR Toolbox allows users to export predicted data by means of the Filling Data Gap tools to IUCLID 5 This can be done either offline by creating an ibz file which can then be imported into an IUCLID 5 database or online by directly connecting to an IUCLID 5 server via WebServices and assigning the predicted endpoint data to a selected substance The second option will be described in this manual There are two ways to invoke the IUCLID 5 Export Wizard In either case the user needs to first click on a cell which contains a prediction Then the wizard can be started by clicking on IUCLID Export Wizard in the Endpoint tab D QSAR Toolbox 2 0 3 142 Document 1 QSAR e gt Input gt Profiling gt Category Definition gt Filling Data Gap Import L Export S Delete Database el IUCLIDS Import Wizard el IUCLIDS Export Wizard Delete Inventory Import Export Delete or by using the context menu which pops up upon right clicking on the cell containing the prediction Document version 1 0 Page 12 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices O QSAR Toolbox 2 0 3
4. MET ES 10 4 EXPORT of data from the QSAR Toolbox to IUCLID 5 12 4 1 Prepare dat kiki EU DERNIER EE NEN M RERO A Irt Ora amants RERO CODE a EO ER ORG RR 13 4 2 Connect to an IUCLID 5 server ssssmmmmmnnnnnnnnnnnnnnnennnnnnnnnnnnnnnnnnnnnnnnnns 15 4 3 Select SUDSEANGE ces assa ssag Es RxEFKsEEEEFEEEEEFRWENRUEFER scene INK EKN M FFREF EE 16 Document version 1 0 Page 3 of 18 October 2010 AR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices 1 Introduction The IUCLID 5 WebServices implementation allows for remote interaction with a IUCLID 5 server via a standardized communication protocol over a network In other words a program other than the IUCLID 5 client can connect to a running IUCLID 5 server and use this protocol to create or modify existing data or to transfer it in either direction To improve the user friendliness a wizard like interface has been created for both import and export of data between the two platforms 2 Prerequisites In order to utilize this method for data transfer the following items should be available e running IUCLID 5 server with installed WebServices e network connection between the IUCLID 5 server and the QSAR Toolbox can be on the same machine in the same LAN or over the Internet e known address and port of the IUCLID 5 server The default port is 8080 e granted access to the IUCLID 5 server i e valid username and passwor
5. QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices IUCLIDS Import Wizard Connect to an IUCLID server IUCLID 5 In order to download data From an IUCLID server you should EE establish a network connection with it Please provide the needed connection parameters below and then click Next WebServices Server Port I5 Username I5 Password Ee le Given that the user has provided correct parameters and a connection has been established the following screen appears IUCLIDS Import Wizard IUCLID 5 WebServices Actions r T vr d 4 Get All Substances amp Get Substance by ID At this stage the user can click on the Get All Substances button to retrieve a list with all substances found in the corresponding IUCLID 5 database Document version 1 0 Page 7 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices 3 4 Select substances for importing The next page of the wizard shows a list with all substances IUCLIDS Import Wizard CASE Mame Winer 68 12 2 M M dimethlFormamide IUC4 CSM 51 OECD IU CLID S 56 81 5 glycerol IUC4 DSN 531 58 D8 2 caffeine 1UC4 DSN 50 48 1 choline chloride ILIC4 DSN 739 j 36 3 bukan 1 ol ILIC4 DSN 88 chloromethane ILIC4 DSM 59 bramomethane ILIC4 DSN 65 Select All Pragress Downloaded substances The user can select one or more from the lis
6. an IUCLID 5 server On the next screen the user needs to provide the connection parameters These include e WebServices Server the IP address or DNS name of the running IUCLID 5 server e Port the TCP port that the server is listening on usually 8080 e I5 Username the IUCLID 5 username valid for the server e I5 Password the corresponding password After entering all of the above parameters the user should click Next to attempt to connect to the server Upon successful connection the server port and username are saved and can be retrieved later by selecting the server from the list Document version 1 0 Page 15 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices IUCLID5 WebServices Export Wizard Connect to an IUCLID server l LU c LI D 5 In order to upload data to an IUCLID server you should establish 1 a network connection with it Please provide the needed connection parameters below and then click Next d WebServices Server Port phate BST IS Username I5 Password Given that the user has provided the correct parameters and a connection has been established the following screen appears At this stage the user can click on the Get All Substances button to retrieve a list with all substances found in the corresponding IUCLID 5 database IUCLID5 WebServices Export Wizard IUCLID 5 ae WebServices Actions 4 Get All Substances
7. 14727 Document_1 QSAR e is E3 k Input k Prafilimg E Endpoint k Category Definition Apphy Data Gap Filing Method B Read scrov Trend analysis Substance identity Physical Chemical Properties Autoflammability Sali ignitian t Boiling poini 28 28 M 48 C M 645 C Density Dissociation Constant pKa 21 25 M 15 7 Explosive properties Flamnvability Flash point 4 1 Prepare data On the first page of the wizard the user needs to select the predictions to be exported and to choose the version of the target IUCLID 5 server For versions prior to 5 2 e g 5 1 1 the user should select 5 1 For version 5 2 and above e g 5 2 2 the users should select 5 2 This input is of critical importance In case there is a mismatch of the selected version and the actual version of the IUCLID 5 server the data export will not be successful This page also allows for editing the report information but this is out of the scope of this manual Document version 1 0 Page 13 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices Export to Use Ehe checklist box to select predictions to export To make last moment modifications to report data use the Edit report information button Use IUCLIDS version Ma Note when exporting To 152 file you need to take into account that version 5 2 of ILICLID is backward compatible with 5 and will be able
8. The OECD OSAR Toolbox for Grouping Chemicals into Categories User manual IUCLID 5 Import Export via WebServices QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices Document history October 2010 WebServices for QSAR Toolbox version 2 0 Issue date October 2010 Language English If you have questions or comments that relate to this document please send them to ehscont oecd org or visit the QSAR Toolbox discussion forum at https community oecd org community toolbox forum Document version 1 0 Page 2 of 18 October 2010 FF FF Ww amp TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices Table of Contents 2 TACFOQUOUOR EE nee ane en cannes cn eus dan dessein eme ue nes csueneue dut 4 2 PFerequisites needed E eo roue 4 3 IMPORT of data from IUCLID 5 to the QSAR Toolbox 7 4 Sik CHOOSE SOU GC vvimcccccccecencevsccesccvaccuccawnsnesccecnvedanccunadaceansedesesusseecanice sce seccecsecus 5 3S2 CHOOSES ASIA es cs nan ne EEA AEREAS 5 5 5 Connect to an IUCLID 5 SerwvQr iiiiossssesuusnsssazunssEamUFV Es VEgE VEN M UR EEREEREERE EVEN UNES 6 3 4 Select substances for importing eeeeueeeee eee e nana annuus 8 3 5 Download selected substances ceeeeee eene nnn n nnn n uuu 8 3 6 Very imported Gate isssscinsak ea xREERSREREEKUWIERUKEER ERES RE EX RVIXVETEE NE ER EEERYEECE ELM
9. cting the database and clicking OK loads the structures found in the database into the data matrix Document version 1 0 Page 10 of 18 October 2010 QSAR TOOLBOX SAF olk cas E csat iroa Database ai Load Database Chemical Name LES di Inventory M Load Inventory i Deere Set from File Delete Chemical H Lage Ch esical List EJ Substance identity Physical Chemical Properties Environmental Fate and Transport EJEcotaxicalagical Infarmatian E3Human health hazards To load endpoint data the user needs to navigate to the Endpoint tab select the database on the left and then initiate data gathering by clicking the Gather command Q QSAR Toolbox 32 0 3 144 Imported 15 Data QSAR TODLBOX E ES E cx DEPT DLL Gather m l zm E mucus Import wizard il UcLIDS Export Wizard lig Delete Inventory lll Bioaccumulstion Canada lll Bionccumulation Hh CEFIC URI M Biodegr adaton O amp 315 MM Bicta Sedrmenrt Accumulstien Factor Carcinogen Potency Database CPOP lM Carcinogericibytanutagenicity ISSCAN ll ERBA OASIS EJ Substance identity ments pka Physical Chemical Properties 99 C TIS C 5 DA ElErmironmental Fate and Trans 2 6 M 82 82 M gt Days 290 1 tien quaii BlEcotoxicological Information 261 M 0 0186 mol L 0 M 2 34E 4 mol L B Mercrucieue LC Human health hazards 2 91 M 4 35E3 mg kg b M 182 mg kg bw B Micronucieus 5 ty Fraunhofer TEM Document version
10. d This needs to be a regular user account 3 IMPORT of data from IUCLID 5 to the QSAR Toolbox A WHAT type of data can be imported selected substances together with all associated endpoint study records The Import process starts by invoking the IUCLID 5 Import Wizard The corresponding button is located on the Endpoint tab The user can initiate an import session anytime Document version 1 0 Page 4 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices D QSAR Toolbox 2 0 3 144 Document_1 ri 01010 O1 1 QSAR e un 10100 gt Input gt Profiling Category Definition gt Filling Data Gap SZ Import B Export Delete Database en IUCLIDS Import Wizard re IUCLIDS Export Wizard S Delete Inventory Import Export Delete 3 1 Choose source Since this is a unified IUCLID 5 import wizard on the first page the user is asked to choose the source of the data This can be either an IUCLID 5 package file i5z or a running IUCLID 5 file To initiate a direct transfer via WebServices the user needs to choose the IUCLID 5 Server via WebServices option and then to click Next IUCLIDS Import Wizard Choose source l LU c L 5 The Toolbox can import IUCLIDS data either From a previously exported iSz File or directly From a IUCLIDS server via WebServices L Source CO ILUCLIDS File i5z ILICLIDS Server via WebServices 3 2 Choose destination The ne
11. t or use the Select All button to select the entire list IUCLIDS Import Wizard CASS Mame Owner M M dimethslFormamide IUC4 O5N51 OECD IUCLID 5 81 5 glycerol ILIC4 DSN 53 59 08 2 caffeine IUC4 DSN 50 choline chloride TUc4 DSN 791 3 Bbutan 1 al ILIC4 DSM 88 chloromethane ILIC4 DSM 59 bramomethane ILIC4 DSN 651 2 mercaptoethanal ILIC4 CSN 7230 Q benzoic acid ILIC4 DSN F Select All Select Mane Pragress Downloaded substances oT cepas Oof 0 3 5 Download selected substances Once a selection has been made the user can click Next and the actual import process will start The required time to perform the transfer may vary according to the Document version 1 0 Page 8 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices connection speed and the computer performance Progress is indicated by two bars the first one shows how many structures have been imported so far and the second one indicates the number of transferred Endpoint Study Records IUCLIDS Import Wizard CAS Mame 68 12 2 M M dimethlFormamide ILI C4 OSM 51 IUCLID S5 56 51 5 glycerol ILIC4 DSN 53 58 D8 2 caffeine 1UC4 DSN 50 amp 7 48 1 chaline chloride ILIC4 DSN 791 71 36 3 butan 1 al ILIC4 DSN 88 chloromethane ILIC4 OSM 59 bramomethane ILIC4 DSN 65 2 mercaptoethanal ILIC4 CSN 7230 BASF benzoic acid ILIC4 DSN 7 Baye Select All Select None
12. to import version 5 1 152 files IUCLID 5 1 however will not be able to import 5Z files built for version 5 2 9 ILICLIDS Version 5 7 To IUCLID5 server via WebServices you need to select the exact version You will not be able to export 5 1 XML files to version 5 2 of IUCLID and vice versa lt Back Next gt Finish Cancel CO TIUCLIDS Version 5 1 On the next page the user will have to associate each selected prediction with the corresponding Harmonized Template from the list As soon as all predictions have their corresponding template assigned the Next button will be enabled Stage 7 of 3 Prepare export Fields Far each prediction ist select prediction 2nd select template to export that prediction to 3rd review edit Ehe IUCLIDS Fields 4th repeat Far all predickion s Predictions list Harmonized template selection OECD Template 3 Boiling point w OECD Template 3 Boiling point Review export data On the last page of the preparatory process the option Export to IUCLID 5 Server via WebServices should be checked Clicking the button Finish will start the connection process Document version 1 0 Page 14 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices Stage 3 of 3 Specify the export File Save Tn Select IUCLIDS medium CO Export to IUCLIDS File i5z 9 Export to IUCLIDS Server via WebServices 4 2 Connect to
13. xt step is to choose where the IUCLID 5 data will go The wizard can either create a new Toolbox database or use an existing one where the IUCLID 5 data will be imported Document version 1 0 Page 5 of 18 October 2010 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices This manual will show how to import data in a newly created database named Imported I5 Data IUCLIDS Import Wizard Choose destination LU c LI D 5 Data can be imported either into an existing database or into E 1 newly create one Plese select the desired destination Fram the options below Destination C Existing database New database Imported I5 Data C Show log after import L 3 3 Connect to an IUCLID 5 server After specifying the source and the destination the user needs to provide the connection parameters These include e WebServices Server the IP address or DNS name of the running IUCLID 5 server e Port the TCP port that the server is listening on usually 8080 e 5 Username the IUCLID 5 username valid for the server e I5 Password the corresponding password After entering all of the above parameters the user should click Next to attempt to connect to the server Upon successful connection the server port and username are saved and can be retrieved later by selecting the server from the list Document version 1 0 Page 6 of 18 October 2010 QSAR TOOLBOX
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