User manual IUCLID 5 Import/Export via WebServices
Contents
1. connection with it Please provide the needed connection parameters below and then click Next d WebServices Server Port phate 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 IUCLIDS WebServices Export Wizard IUCLIDS ae WebServices Actions lt p Get All Substances amp 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 Version 1 1 Page 17 of 19 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices Selecting one of them and minute IUCLIDS WebServices Export Wizard CASH 68 12 2 S 61 5 58 08 2 67 48 1 71 36 3 74 87 3 74 83 9 clicking Next starts the export process which may take up to a WEF OECD OECD Mame M N dimethlformamide ICS DSN 51 glycerol TUC4 DSN 53 caffeine 1UC4 DSM 50 choline chloride TUc4 DSN 791 butan 1 al IUIC4 DSN 88 chloromethane IUC4 DSM 594 bromomethane IUc4 DSN 651 benzoic acid IUC4 DSN 7 propane 1 2 diol IUC4 DSN 44 Finish As soon as2. transferred Endpoint Study Records IUCLIDS Import Wizard CASE Mame Wer 68 12 2 M N dimethylFormamide IUC4 O5N51 OECD IWICLIDS 81 5 glycerol IUC4 DSN 53 08 2 caffeine 1UC4 CSN 50 choline chloride TUc4 DSN 791 butan 1 al IUIC4 DSN 88 chloromethane IUC4 DSM 594 bromomethane IUc4 DSN 651 2 mercaptoethanal IUC4 CSN 7230 BASF benzoic acid ICS DSN 7 Baye Select All Select None Progress Downloaded substances 1 of 2 LEE LLL ELLE Downloading endpoint 109 of 134 Version 1 1 Page 9 of 19 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices 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 EU Ce Lu eo 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 NN ri i 01010 th ie Li 10100 gt Profiling gt Endpoint gt Category Definition gt Filling Data Gap Open cas Select from Database 2 Load Database EE Chemical Name S Select from Inventory m Load Inventory Drawing Select from File Delete Chemical Mm Load Chemical List Document S
3. D 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 Version 1 1 Page 15 of 19 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices Stage 3 of 3 Specify the export file Save To Select IUCLIDS medium Export to IUCLIDS File i52 Export to IUCLIDS Server via WebServices 4 2 Connect to 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 Version 1 1 Page 16 of 19 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices IUCLIDS WebServices Export Wizard Connect to an IUCLID server l UJ C LI D 5 In order to upload data to an IUCLID server you should establish 1 a network
4. 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 February 2011 WebServices for QSAR Toolbox version 2 1 Issue date February 2011 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 Version 1 1 Page 2 of 19 February 2011 FF FF F amp F 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 PEOTOQUISRSS needed eee en sa or eo roue 4 3 IMPORT of data from IUCLID 5 to the QSAR TOO bOX mmmnnnmmnmmmmmmmmmnnnnnnn e 4 Sik CHOOSE SOU GC vvimcccccccecencevsccesccvaccuccawnsnesccecnvedanccunadaceansedesesusseecanice sce seccecsecus 5 3 2 CHOOSES ASIA es cs nan ne EEA AEREAS 5 5 5 Connect to an IUCLID 5 ServVe f s s s 2 2 2u25225 202 2 2u2 22 2 u2uuunnn 6 3 4 Select substances for importing mmmnnssssmmnmmnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn 8 3 5 Download selected substances mn nnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn 9 3 6 Very imported Gatd ssssssisinssmanneoan can sa
5. all substances IUCLIDS Import Wizard Coase Mare g 12 2 M N dimethlformamide IUC4 CSM 511 OECD IUCLID S5 56 81 5 glycerol IUC4 DSN 53 E 08 2 caffeine 1UC4 DSN S0 choline chloride TUc4 DSN 791 butan 1 al IUIC4 DSN 88 chloromethane IUC4 DSM 594 bromomethane IUc4 DSN 651 2 mercaptoethanal IUC4 CSN 7230 benzoic acid IUC4 DSN 7 Select All Select None Progress Downloaded substances Cancel The user can select one or more from the list or use the Select All button to select the entire list Version 1 1 Page 8 of 19 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices IUCLIDS Import Wizard CAS Mame OWner 12 2 MN H dimethylformamide IUC4 DSN 511 OECD IUCLIDO S5 81 5 glycerol IUC4 DSN 53 OECD 58 08 2 caffeine 1UC4 DSN 50 choline chloride TUc4 DSN 791 butan 1 ol TUC4 DSN 881 chloromethane IUC4 DSM 594 OECD bromomethane IUC4 DSN 651 OECD BASF Baye Select All Select Mone Progress Downloaded substances Oof 0 mn Q af 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 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
6. e 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 Version 1 1 Page 5 of 19 February 2011 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 l UJ Cc L l D 5 Data can be imported either into an existing database or into 4 zil newly create one Plese select the desired destination From the options below Destination O Existing database New database Imported 15 Data Show log after import 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 I5 Username the IUCLID 5 username valid for the server e I5 Password the corresponding password IUCLIDS Import Wizard Connect to an IUCLIDS server UJ C L iD In order to download data from an IUCLID server vou should establish a network connection with it Please provide the needed connection parameters below and then click Next I webServices Server Port I5 Username I5 Password T Version 1 1 Page 6 of 19 February 2011 QSAR TOOLBOX QSAR Toolb
7. ennss access ERA NEARER 10 4 EXPORT of data from the QSAR Toolbox to IUCLID 5 mmnnnnnnnnnnnnnnnnuns 13 4 1 Prepare dat needed cineninmni nn emche manne ent aber endanstne roro 14 4 2 Connect to an IUCLID 5 server ssssmmmmmnnnnnnnnnnnnnnnennnnnnnnnnnnnnnnnnnnnnnnnns 16 4 3 Select SUDSEANGE 5 ces ceenese se sesenencnc meme cumce amenant emms scene secs eceuensse 17 Version 1 1 Page 3 of 19 February 2011 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 password This
8. f 19 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices QO QSAR Toolbox 2 0 3 144 Imported 15 Data ri F Cajin perl O 1 Li 1010 Input I Category Definition F Filling Gata Gap LL Export Dete ae BSubsiance identity Physical Chemical Properies 2 27 RRC e i 235239 238 Environmental Fate and Trans 6 M 42 02 M gt 7 Days 280 1 BEcotoxicological Information Give he 00186 moll 0 M 2346 4 mol L Human heath hazards ES ME 4 S6E3 mgfkg b M 152 mg kg bw Gi ti E ipate S Cate Version 1 1 Page 12 of 19 February 2011 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 i5z 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
9. ingle 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 Version 1 1 Page 10 of 19 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices O Select database Sele ee ERBA OASIS Experimental pka Eve Irritation ELETOC Genotoxicity OASIS GSH ate RSO kMdatabase Micronucleus ISSMIC Micronucleus GASIS Phys chem EPISUITE Repeat Dose Toxicity MEDO Skin Irritation Skin Sensitisation Skin Sensitisation ECETOC Terrestrial US EP4 ECOTOX Toxicity Japan MALY ToxRefDE Selecting the database and clicking OK loads the structures found in the database into the data matrix QO QSAR Toolbox 7 0 3 144 Imported 15 Data ma i aaa TIT g is h da g SAR Li 10100 Profiling b Endpoint t Category Definition Filling Data Gap E anit Free Cabas D Load Databases T sect from Inwenbory M Load Irrentory E ect rom File Delete Chemical W Logd Checrical List Single Chemical Chemical List Cuments lapata LS Date BSubsiance identity Physical Chemical Properties HEnironmental Fate and Transport BEcotexicolagical Information Human 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 Version 1 1 Page 11 o
10. 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 Version 1 1 Page 4 of 19 February 2011 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 uls 10100 gt Input gt Profiling Category Definition gt Filling Data Gap Import D Export Delete Database el IUCLIDS Import Wizard rel 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 UJ C L l D 5 The Toolbox can import IUCLIDS data either From a previously F exported iSz file or directly From IUCLIDS server via WebServices Source OOIUCLIDS File i524 IUCLIDS Server via WebServices 3 2 Choose destination The next step is to choos
11. ox User Manual IUCLID 5 Import Export via WebServices 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 In case the remote IUCLID 5 server has a specific WebServices deployment different than the default one the user is able to fine tune the entire connection string Clicking the Advanced Connection Parameters button brings up the form shown below where the Protocol Port delimiter and Directory strings can be modified to suit the server settings Any modifications done to the above parameters will be saved together with the connection parameters when a successful connection has been established Advanced Connection Parameters Set Tm SR AS ne Preview Given that the user has provided correct parameters and a connection has been established the following screen appears Version 1 1 Page 7 of 19 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices IUCLIDS Import Wizard IUCLIDS WebServices Actions lt p Get All Substances 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 3 4 Select substances for importing The next page of the wizard shows a list with
12. rt will not be successful This page also allows for editing the report information but this is out of the scope of this manual Version 1 1 Page 14 of 19 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices Export to Use the checklist box to select predictions to export To make last moment modifications to report data use the Edit report information button Use IUCLIDS version Mo Note when exporting To 152 file you need to take into account that version 5 2 of IUCLID is backward compatible with SI and will be able to import version 5 1 152 files LUCLID 5 1 however will not be able to importiSz files built for version 5 2 IUCLIDS Version 5 2 To JUCLIDS 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 IUCLIDS 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 For each prediction ist select prediction 2nd select template to export that prediction to ard review edit the IUCLIDS fields 4th repeat For all prediction s Predictions list Harmonized template selection OEC
13. 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 IUCLIDS WebServices Export Wizard IUCLID 5 The endpoint data was exported successfully Version 1 1 February 2011 Page 18 of 19 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 org
14. wizard can be started by clicking on IUCLID Export Wizard in the Endpoint tab D QSAR Toolbox 2 0 3 142 Document_1 QSAR gt Input gt Profiling gt Category Definition gt Filling Data Gap Import fl Export Delete Database ei 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 Version 1 1 Page 13 of 19 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual IUCLID 5 Import Export via WebServices O QSAR Toolbox 2 0 3 14727 Document_1 QSAR ch 3 th F Input Profiling E Endpoint Category Definition Apphy Data Gap Flag Peeetheced Read scrov Trend analysis Substance identity Physical Chemical Properties Autoflammability Selfignition t Boiling poini 28 08 hE 48 C M 645 AC Density Dissociation Constant pKa 21 26 M 15 7 Explosive properties Flarninnvability 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 expo
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