The search option in the navigation bar can be used to obtain records of specific chemicals based on their names, PubChem identifiers or CAS identifiers. When the mouse pointer hovers over the search icon on the top-right of the page, the seach box opens up. By selecting anywhere on the opened search box, users can type their query into the box. Currently, the search option is limited to ONE entry only. Once the query is entered and the search is inititated, the users will be re-directed to a new page displaying the results (if any) pertaining to the input query in a tabular format containing the chemical name, chemical identifier and the literature identifier containing the supporting evidence. By clicking on the chemical name, users will be taken to the respective chemical information page.
The Advanced Search option can be
accessed by hovering over the search icon on the top-right and chosing the 'ADVANCED SEARCH' option appearing below
the input box. Users can use the the advanced search option to find for chemicals based on the desired
physicochemical properties or chemical similarity.
Physicochemical filter
Using physicochemical filter, users can retrieve chemicals based on physicochemical properties such as molecular
weight, logP, topological polar surface area (TPSA), hydrogen bond acceptors (HBA), hydrogen bond donors (HBD),
heavy atoms, heteroatoms, and rotatable bonds. Users can chose more than one filter.
Chemical similarity filter
The chemical similarity filter can be used to obtain top 10 chemicals that are structurally similar to the query
compound in our database evaluated based on Tanimoto coefficient. The similarity is calculated based on either
'ECFP4' or 'MACCS' chemical fingerprints.
Users can utilize the Browse option in the navigation bar to retrieve chemicals from ReCAnt. The chemicals can be retrieved based on categorization. Users can also access the Species page to explore aquaculture-relevant species and their associated taxonomic, biological, ecological, and genomic information.
Chemical substances are broadly categorized into the following types:
Chemical information page for any chemical in ReCAnt contains diverse information such as chemical identification and classification, physicochemical properties, curated toxicity and therapeutic potential data from published literature, associations with genes, phenotypes, and diseases from the Comparative Toxicogenomics Database (CTD), toxicity and bioconcentration factor (BCF) data from ECOTOX, and food web networks for aquaculture-relevant species, based on data from Global Biotic Interactions (GloBI).
This page shows the various identifiers of the chemical, including the PubChem identifier, CAS identifier, DSSTox identifer, IUPAC name, chemical structure, SMILES, InChI, InChIKey, chemical Kingdom, chemical SuperClass and chemical Class. Users can navigate to the the corresponding chemical page on CAS, PubChem or DSSTox by clicking on the respective identifiers. The 2D and 3D chemical structures can be downloaded in various forms by clicking on the respective file types.
This section also provides regulatory information associated with the chemical, including its occurrence in regulatory lists, curated regulatory information from scientific literature and regulatory documents, lists of substances in use and substances of concern, and available PBMT assessment outcomes. Where available, users can access external regulatory resources and supporting references through the corresponding links.
This page shows various 1D, 2D and 3D molecular descriptors of the chemical computed using PaDEL. This table can be downloaded by selecting the download option at the bottom of the page.
This page shows the different physicochemical properties of the chemical.
This page shows data on the therapeutic potential of the chemical curated from various studies (referenced by PubMed identifiers), including corresponding experimental details, aquaculture-relevant species, target pathogens, administered and significant doses, and observed effects.
This page shows data on the toxic effects of the chemical curated from various studies (referenced by PubMed identifiers), including corresponding experimental details, aquaculture-relevant species, administered and significant doses, and observed effects.
This page shows computational predictions for biotransformation, environmental fate data from EPA EPISUITE, and toxicity predictions from EPA ECOSAR. The navigation panel can be used to access specific sections within the page. The biotransformation section features a network depicting the immediate transformation products of the chemical; additional details are available by hovering over the nodes. The EPA EPISUITE section provides tables on various chemical fate-related properties, and the EPA ECOSAR section provides predicted toxicity values, including the corresponding species, endpoints, and duration.
This page shows CTD associations, including genes, phenotypes, and diseases associated with the chemical. Each section provides the organisms, interaction actions, and literature evidence for the corresponding association. Data can be downloaded in TSV format by clicking the Download button. The navigation panel at the top of the page can be used to access specific sections within the page.
This page shows toxicity and BCF data curated from ECOTOX for the chemical, including the species name, toxicity type, endpoint, and concentration values (standardized to PPM), and BCF values (standardized to L/kg). The data can be downloaded in TSV format by clicking the Download button. The navigation panel at the top of the page can be used to access specific sections within the page.
This page shows food web networks constructed based on toxicity and BCF data. The navigation panel can be used to access specific sections within the page. The first two sections provide tables for these associations.
The Visualize Networks button in the navigation panel directs users to the visualization section. To generate the network, select an aquaculture-relevant species from the dropdown menu and use the selection buttons to include or exclude the desired data type (toxicity/BCF).
Users can utilize the Species page to explore aquaculture-relevant species included in ReCAnt. Species can be searched and filtered based on taxonomic classification, habitat, water type, and other biological characteristics.
The Species page provides information on taxonomy from NCBI and FishBase, habitat, commercial and aquaculture importance, migratory strategy, trophic level, life-history traits such as maximum length, weight and age, and available genomic resources including nucleotide, protein, SRA, and genome assembly records.
ReCAnt is a database of chemicals used in aquaculture and their ecotoxic effects, compiled from published literature. The authors are not liable for any inaccuracies or omissions of any chemicals in this resource. Importantly, our sole goal to build this resource on chemicals used in aquaculture is to enable future basic research on this topic, and it does not necessarily reflect the views or objectives of our employers or funders.