Abildgaard Rosenberg, Sine

Dybdahl, Marianne

Nikolov, Nikolai Georgiev

Reffstrup, Trine Klein

Wedebye, Eva Bay

Online Research Database In Technology

                       General rights Copyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.  • Users may download and print one copy of any publication from the public portal for the purpose of private study or research. • You may not further distribute the material or use it for any profit-making activity or commercial gain • You may freely distribute the URL identifying the publication in the public portal   If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.     Downloaded from orbit.dtu.dk on: Nov 08, 2017New free Danish online (Q)SAR predictions database with >600,000 substancesWedebye, Eva Bay; Nikolov, Nikolai Georgiev; Dybdahl, Marianne; Reffstrup, Trine Klein; AbildgaardRosenberg, SinePublished in:Book of Abstracts. DTU's Sustain Conference 2015Publication date:2015Document VersionPublisher's PDF, also known as Version of recordLink back to DTU OrbitCitation (APA):Wedebye, E. B., Nikolov, N. G., Dybdahl, M., Reffstrup, T. K., & Abildgaard Rosenberg, S. (2015). New freeDanish online (Q)SAR predictions database with >600,000 substances. In Book of Abstracts. DTU's SustainConference 2015 [T-1] Lyngby: Technical University of Denmark (DTU).   New free Danish online (Q)SAR predictions database with >600,000 substances   Eva B. Wedebye1,*/ Nikolai G. Nikolov1, Marianne Dybdahl2, Trine K. Reffstrup2, Sine A. Rosenberg2 DTU Food 1. Shared first and last authors 2. Co-authors *Corresponding author email: ebawe@food.dtu.dk (Q)SARs are models that can predict properties, e.g. toxicity, for chemical substances solely based on their structure. Since 2005 the Danish (Q)SAR Database has been freely available on the Internet. It is a tool that allows single chemical substance profiling and screenings based on predicted hazard information. The database is also included in the OECD (Q)SAR Application Toolbox, which is a free software application to fill information gaps needed for assessing the hazards of chemicals. The free software is used worldwide by regulators and industry. A lot of progress in (Q)SAR model development, application and documentation has been made since the publication in 2005.  A new and completely rebuild online (Q)SAR predictions database was therefore published in November 2015 at http://qsar.food.dtu.dk. The number of chemicals in the database has been expanded from 185,000 to >600,000. As far as possible all organic single constituent substances that were pre-registered under REACH have been included in the new structure set. The new Danish (Q)SAR Database includes estimates from more than 200 (Q)SAR models covering a wide range of hazardous properties relevant for human health and the environment such as acute toxicity to rat, mouse, fish, daphnia and algae, as well as many physical-chemical and environmental fate properties, skin irritation, sensitization, genotoxicity, cancer, endocrine activity and reproductive toxicity. In agreement with software vendors, (Q)SAR predictions for 600,000 substances from commercial and free software (CASE Ultra, Leadscope PDM, SciQSAR, ACD/Tox Suite and EPI Suite) are included in the database.  The database is one of the most comprehensive freely available (Q)SAR tools for substance evaluations and large-scale screenings. The online interface to the database allows for advanced combination of searches as well as sorting functions on chemical similarity. Negotiations are underway with the OECD to integrate the new database with the OECD (Q)SAR Application Toolbox. The database was developed by the DTU National Food Institute in cooperation and with financial support from the Danish Environmental Protection Agency, the Nordic Council of Ministers and the European Chemicals Agency (ECHA). Sustain DTU Abstract: T-1

New free Danish online (Q)SAR predictions database with &gt;600,000 substances

Since 2005 the Danish (Q)SAR Database has been freely available on the Internet. It is a tool that allows single chemical substance profiling and screenings based on predicted hazard information. The database is also included in the OECD (Q)SAR Application Toolbox which is used worldwide by regulators and industry. A lot of progress in (Q)SAR model development, application and documentation has been made since the publication in 2005. A new and completely rebuild online (Q)SAR predictions database was therefore published in November 2015 at http://qsar.food.dtu.dk. The number of chemicals in the database has been expanded from 185,000 to &gt;600,000. As far as possible all organic single constituent substances that were pre-registered under REACH have been included in the new structure set. The new Danish (Q)SAR Database includes estimates from more than 200 (Q)SARs covering a wide range of hazardous properties relevant for human health and the environment such as acute toxicity to rat, mouse, fish, daphnia and algae, as well as many physical-chemical and environmental fate properties, skin irritation, sensitization, genotoxicity, cancer, endocrine activity and reproductive toxicity. In agreement with software vendors, (Q)SAR predictions for 600,000 substances from commercial and free software (CASE Ultra, Leadscope PDM, SciQSAR, ACD/Tox Suite and EPI Suite) are included in the database. The database is one of the most comprehensive freely available (Q)SAR tools for substance evaluations and large-scale screenings. The online interface to the database allows for advanced combination of searches as well as sorting functions on chemical similarity. Negotiations are underway with the OECD to integrate the new database with the OECD (Q)SAR Application Toolbox. The database was developed by the DTU National Food Institute in cooperation and with financial support from the Danish Environmental Protection Agency, the Nordic Council of Ministers and the European Chemicals Agency (ECHA)

                       General rights Copyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.  • Users may download and print one copy of any publication from the public portal for the purpose of private study or research. • You may not further distribute the material or use it for any profit-making activity or commercial gain • You may freely distribute the URL identifying the publication in the public portal   If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.     Downloaded from orbit.dtu.dk on: Dec 20, 2017New free Danish online (Q)SAR predictions database with >600,000 substancesWedebye, Eva Bay; Dybdahl, Marianne; Reffstrup, Trine Klein; Abildgaard Rosenberg, Sine; Nikolov,Nikolai GeorgievPublication date:2016Document VersionPeer reviewed versionLink back to DTU OrbitCitation (APA):Wedebye, E. B., Dybdahl, M., Reffstrup, T. K., Abildgaard Rosenberg, S., & Nikolov, N. G. (2016). New freeDanish online (Q)SAR predictions database with >600,000 substances. Abstract from QSAR 2016 conference,Miami Beach, United States.New free Danish online (Q)SAR predictions database with >600,000 substances Eva B. Wedebye, Marianne Dybdahl, Trine K. Reffstrup, Sine A. Rosenberg, Nikolai G. Nikolov Technical University of Denmark (DTU) National Food Institute Moerkhoej Bygade 19, 2860 Soeborg, Denmark e-mail: ebawe@food.dtu.dk Since 2005 the Danish (Q)SAR Database has been freely available on the Internet. It is a tool that allows single chemical substance profiling and screenings based on predicted hazard information. The database is also included in the OECD (Q)SAR Application Toolbox which is used worldwide by regulators and industry. A lot of progress in (Q)SAR model development, application and documentation has been made since the publication in 2005.  A new and completely rebuild online (Q)SAR predictions database was therefore published in November 2015 at http://qsar.food.dtu.dk. The number of chemicals in the database has been expanded from 185,000 to >600,000. As far as possible all organic single constituent substances that were pre-registered under REACH have been included in the new structure set. The new Danish (Q)SAR Database includes estimates from more than 200 (Q)SARs covering a wide range of hazardous properties relevant for human health and the environment such as acute toxicity to rat, mouse, fish, daphnia and algae, as well as many physical-chemical and environmental fate properties, skin irritation, sensitization, genotoxicity, cancer, endocrine activity and reproductive toxicity. In agreement with software vendors, (Q)SAR predictions for 600,000 substances from commercial and free software (CASE Ultra, Leadscope PDM, SciQSAR, ACD/Tox Suite and EPI Suite) are included in the database.  The database is one of the most comprehensive freely available (Q)SAR tools for substance evaluations and large-scale screenings. The online interface to the database allows for advanced combination of searches as well as sorting functions on chemical similarity. Negotiations are underway with the OECD to integrate the new database with the OECD (Q)SAR Application Toolbox. The database was developed by the DTU National Food Institute in cooperation and with financial support from the Danish Environmental Protection Agency, the Nordic Council of Ministers and the European Chemicals Agency (ECHA).   

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New free Danish online (Q)SAR predictions database with >600,000 substances

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Online Research Database In Technology

Online Research Database In Technology

New free Danish online (Q)SAR predictions database with &gt;600,000 substances

Abstract

Similar works

Full text

Available Versions

Online Research Database In Technology

Online Research Database In Technology

New free Danish online (Q)SAR predictions database with >600,000 substances