12 Application of Computational Methods for the Safety Assessment …
245
and the legacy records were transferred into CERES in 2012 to ensure their access
to OFAS review scientists.
The information contained in CERES is organized in a chemical-centric structure, where all data are connected to the chemicals through unique CERES compound identifiers (CRS-IDs). CERES users can interact with the system (Fig. 12.3a)
by entering a chemical’s name, identifiers, CASRN, or simplified molecular-input
line-entry system (SMILES) code. Multiple chemical IDs, names, and SMILES can
be batch processed in CERES. Chemical structure (and substructure) sketching is
also allowed. The users can search CERES using either chemical data alone or coupled chemical-toxicity data. Once the search criteria are specified, searches can be
Fig. 12.3 Query page and chemical information display in CERES. a This view shows different
options to query the system: chemical names, identifiers, CASRNs, structure drawing, and SMILES
(red). The chemical search can also be coupled with toxicity data search (blue). A search algorithm
(green) can also be specified accordingly (default is set at “exact” search). b This view displays
styrene’s basic chemical and structural data (blue) on top, followed by expandable sections describing the compound’s chemical, regulatory/administrative, exposure, and toxicity data in details (red).
The “IDs and Names” section contains a list of identifiers and chemical names/synonyms of styrene
and their sources. The “Compound Annotations” section contains information on the chemical’s
molecular formula, material/composition type, and use types/functions. The “Regulatory Information” and “PAFA Chemical Information” sections contain the regulatory submission and PAFA
data, respectively. The “Daily Intake (CEDI/ADI Database)” section contains the internally collected exposure data, cumulative estimated daily intake (CEDI) and acceptable daily intake (ADI)
values. Finally, the “Toxicity Data” section contains a list of the toxicity data
245
and the legacy records were transferred into CERES in 2012 to ensure their access
to OFAS review scientists.
The information contained in CERES is organized in a chemical-centric structure, where all data are connected to the chemicals through unique CERES compound identifiers (CRS-IDs). CERES users can interact with the system (Fig. 12.3a)
by entering a chemical’s name, identifiers, CASRN, or simplified molecular-input
line-entry system (SMILES) code. Multiple chemical IDs, names, and SMILES can
be batch processed in CERES. Chemical structure (and substructure) sketching is
also allowed. The users can search CERES using either chemical data alone or coupled chemical-toxicity data. Once the search criteria are specified, searches can be
Fig. 12.3 Query page and chemical information display in CERES. a This view shows different
options to query the system: chemical names, identifiers, CASRNs, structure drawing, and SMILES
(red). The chemical search can also be coupled with toxicity data search (blue). A search algorithm
(green) can also be specified accordingly (default is set at “exact” search). b This view displays
styrene’s basic chemical and structural data (blue) on top, followed by expandable sections describing the compound’s chemical, regulatory/administrative, exposure, and toxicity data in details (red).
The “IDs and Names” section contains a list of identifiers and chemical names/synonyms of styrene
and their sources. The “Compound Annotations” section contains information on the chemical’s
molecular formula, material/composition type, and use types/functions. The “Regulatory Information” and “PAFA Chemical Information” sections contain the regulatory submission and PAFA
data, respectively. The “Daily Intake (CEDI/ADI Database)” section contains the internally collected exposure data, cumulative estimated daily intake (CEDI) and acceptable daily intake (ADI)
values. Finally, the “Toxicity Data” section contains a list of the toxicity data