title: QSAR Toolbox - workflow and major functionalities.
abstract: The OECD QSAR Toolbox is a software application intended to be used by governments, the chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals. The development and release of the Toolbox is a cornerstone in the computerization of hazard assessment, providing an 'all inclusive' tool for the application of category approaches, such as read-across and trend analysis, in a single software application, free of charge. The Toolbox incorporates theoretical knowledge, experimental data and computational tools from various sources into a logical workflow. The main steps of this workflow are substance identification, identification of relevant structural characteristics and potential toxic mechanisms of interaction (i.e. profiling), identification of other chemicals that have the same structural characteristics and/or mechanism (i.e. building a category), data collection for the chemicals in the category and use of the existing experimental data to fill the data gap(s). The description of the Toolbox workflow and its main functionalities is the scope of the present article.
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: S D
authors.initials: SD
authors.lastname: Dimitrov
authors.affiliation: b Organisation for Economic Co-operation and Development (OECD) , ENV/EHS, Paris , France.
authors.forename: R
authors.initials: R
authors.lastname: Diderich
authors.affiliation: c European Chemical Agency (ECHA) , Annankatu , Helsinki , Finland.
authors.forename: T
authors.initials: T
authors.lastname: Sobanski
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: T S
authors.initials: TS
authors.lastname: Pavlov
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: G V
authors.initials: GV
authors.lastname: Chankov
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: A S
authors.initials: AS
authors.lastname: Chapkanov
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: Y H
authors.initials: YH
authors.lastname: Karakolev
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: S G
authors.initials: SG
authors.lastname: Temelkov
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: R A
authors.initials: RA
authors.lastname: Vasilev
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: K D
authors.initials: KD
authors.lastname: Gerova
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: C D
authors.initials: CD
authors.lastname: Kuseva
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: N D
authors.initials: ND
authors.lastname: Todorova
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: A M
authors.initials: AM
authors.lastname: Mehmed
authors.affiliation: c European Chemical Agency (ECHA) , Annankatu , Helsinki , Finland.
authors.forename: M
authors.initials: M
authors.lastname: Rasenberg
authors.affiliation: a Laboratory of Mathematical Chemistry , University 'Prof. As. Zlatarov' , Bourgas , Bulgaria.
authors.forename: O G
authors.initials: OG
authors.lastname: Mekenyan
keywords: Category approach; QSAR; Toolbox; data gap filling; read-across; trend analysis