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Computational Toxicology Research Program

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Brief Description: This database originates from the experience of researchers of the Environment and Primary Prevention Department in the field of structure-activity relationships (SAR), aimed at developing models which theoretically predict the carcinogenicity of chemicals. A portion of the chemicals has been the subject of carcinogenicity classification by various Regulatory Agencies and Scientific Bodies. The database has been specifically designed as an expert decision support tool and includes these carcinogenicity classification "calls" to guide the application of SAR approaches.

Main Contacts: Romualdo Benigni, email: rbenigni@iss.it; Cecilia Bossa, email: cecilia.bossa@iss.it

Source Website: The main website source page is in Italian:
http://www.iss.it/ampp/dati/cont.php?id=233&lang=1&tipo=7 (italian) exit EPA

However, at the bottom of the page, one can find a link to:
"Presentation and Guidance for Use" exit EPA

and to the various ISSCAN data files offered for download:

Chemical Structures: ISSCAN_v3a_1153_19Sept081222179082.pdf
Data (file XLS): ISSCAN_v3a_1153_19Sept08.xls
Structure-Activity Relationships (file SDF): ISSCAN_v3a_1153_19Sept08.sdf

Resources of Carcinogenicity Data: exit EPA
CPDB (Berkeley Carcinogenic Potency DataBase); TOXNET CCRIS (database CCRIS from the cluster of toxicological databases TOXNET); NTP (National Toxicology Program; the Technical Report number is also provided); IARC (International Agency for Research on Cancer); SOC (Survey of Compounds which have been tested for Carcinogenic Activity, CD-ROM Version 4.0, GMA Industries Inc.); EINECS (European Inventory of Existing Commercial Chemical Substances).

Data Fields of Particular Interest:

Carcinogenicity results in the four experimental groups most commonly used for the cancer bioassay:


3 = carcinogen
2 = equivocal
1 = noncarcinogen

Carcinogenicity results from the NTP experimentation (when available); the four evidence categories are those used by NTP, except in the older experimentation (see http://ntp.niehs.nih.gov/):


CE = Clear Evidence
SE = Some Evidence
EE = Equivocal Evidence
NE = No Evidence

DSSTox Note: Since this database has been developed for particular usage in SAR modeling, it includes what we term "simplified to parent" forms of all chemical structures, i.e. no salts or complexes represented as such, and no inorganics or organometallics. The database includes a subset of DSSTox Standard Chemical Fields but does not include explicit stereochemistry in the 2D chemical representations.

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