Central Field Definition Table

The table below contains an alphabetically indexed central listing of all fields contained in the most recent versions of all DSSTox Structure Data (SDF) Files currently offered for download elsewhere on this website. DSSTox Standard Chemical Fields are included in this listing but are separately designated. For each field indexed in this table, the NAMEID of the DSSTox SDF file(s) in which the field is contained is listed under the column DSSTox SDF, linking to the main informational NAMEID SDF Download Page. Some fields in this consolidated table provide abbreviated content compared to that contained within the NAMEID_FieldDefFile (NAMEID=CPDBAS, etc.) reference document for DSSTox Database Files. If a field is indicated to be a DSSTox Standard Chemical Field (yellow highlighted), a link is provided to the main reference document: DSSTox Standard Chemical Field Definition Table. If a field is indicated to be a DSSTox Standard Toxicity Field (light blue highlighted), a link is provided to the More on DSSTox Standard Toxicity Fields information page. More >

Download an MS Excel (2003) version of this table: FieldDefinitionTable_wURLs_25Feb2008.xls

Alphabetical drop down list:
[ * denotes DSSTox Standard Chemical Fields]
[** denotes DSSTox Standard Toxicity Fields]:

A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y | Z

Field Name	Field Type	DSSTox SDF	Units	Allowable Values	Description
ActivityCategory_ ER_RBA	defined text	NCTRER	_	active strong/ active medium/ active weak/ slight binder/ inactive/	For purposes of SAR analysis, Fang et al. (2001) divided the NCTRER data set into five main activity categories: active strong (ER_RBA > 1), active medium (1> ER_RBA > 0.01), active weak (0.01 > ER_RBA > 1E-5), slight binder (max< 50% inhibition or ER_RBA< 1E-5) inactive (no activity, equates with NA designation)
ActivityCategory_ MCASE_mg	defined text	FDAMDD	_	High/ High-Moderate/ Moderate/ Low	The Main Citation (Matthews et al, 2004) reported two different sets of activity classification cutoffs used for separate MCASE analyses of “Inactives” and “Actives”. These cutoffs correspond reasonably closely between High and Marginal categories, and almost exactly between Marginal and Low categories in that study. To assist users in identifying both “Active” and “Inactive” classifications from that earlier study, we assigned ActivityCategory_MCASE_mg values to High, High-Moderate, Moderate, and Low, where the High-Moderate category is the only set of compounds that are categorized differently in the two MCASE analyses: High (0.00001-2.49 mg) High-Moderate (2.5-2.67 mg) Moderate (2.7-4.87 mg) Low (5-999 mg) Abbreviations in field entries eliminated (FDAMDD_v3a).
ActivityCategory_ MRDD_mmol Return to Top	defined text	FDAMDD	_	High/ High-Moderate/ Moderate/ Low-Moderate/ Low	Based on ActivityScore_FDAMDD 100 scale, provides qualitative estimate of activity or potency of chemical within data file; ActivityScore_FDAMDD range listed along with Dose_MRDD_mmol range for each activity category: High (100-50.1) = (1.3E-8 to 3.6E-4 mmol) High-Moderate (49-45) = (3.7E-4 to 1.0E-3 mmol) Moderate (44-30) = (1.1E-3 to 2.2E-2 mmol) Low-Moderate (29-25) = (2.3E-2 to 6.3E-2 mmol) Low (24-0) = (6.4E-2 to 1.1E+1 mmol) Abbreviations in field entries eliminated (FDAMDD_v3a).
ActivityCategory_ Rationale_ChemClass _ERB	memo	NCTRER	_	Text	Qualitative structure-activity rationale relating what is known or inferred concerning the structural basis for estrogenic activity within each of the 20 structural subclasses (ChemClass_ERB). Brief narrative statement intended to summarize the lengthier discussion in Fang et al. (2001).
ActivityConcernLevel_ Carcinogenicity Return to Top	defined text	DBPCAN	_	High/ High-Moderate/ Moderate/ Low-Moderate/ Marginal/ Low/	Concern level predictions are based on expert judgement relative to known carcinogens and using principles of mechanism-based structure-activity analysis. Factors taken into consideration include structural analogy to known carcinogens, toxicokinetic and toxicodynamic factors, potency indicators for a structural analog (such as multispecies, multitarget carcinogens), short-term test data, and metabolic activation. Concern levels are: High = highly likely to be a potent multispecies, multitarget carcinogen even at low doses; High-Moderate = highly likely to be an active multispecies/target carcinogen even at moderate doses; Moderate = likely to be a moderately active multispecies/target carcinogen at relatively high doses or active single species/target carcinogen at low doses; Low-Moderate = likely to be weakly carcinogenic, or carcinogenic toward a single species/target at relatively high doses; Marginal = likely to have marginal carcinogenic activity or may be weakly carcinogenic at doses at or exceeding maximum tolerated doses; Low = unlikely to be carcinogenic Activities are mapped in ActivityOutcome_DBPCAN as: Low=inactive, Marginal=inconclusive, Low-Moderate to High = active. Abbreviations in field entries eliminated (DBPCAN_v4a).
ActivityConcernLevel_ Rationale	memo	DBPCAN	_	Text	Concise narrative statement summarizing evidence supporting the prediction of carcinogenic potential for the DBP chemical. Rationale is derived from mechanism-based SAR analysis, and is strongly reliant on identification of one or a few close structural analogs with known carcinogenicity and supplemented by extensive literature search for genotoxicity and other data.
ActivityConcernLevel_ RationaleSource Return to Top	defined text	DBPCAN	_	Table 5/ Table 6/ Table 7/ Table 9/ author communication/	Source of rationale narrative, either from Main Citation (Tables 5,6,7, or 9) or from supplemental material provided by author communication.
ActivityOutcome_ CPDBAS_Dog_Primates	defined text	CPDBAS	_	active/ inactive/ blank	An assignment of carcinogenic categorical activity based on minimal evidence for or against activity in TargetSites_Dog, .._Rhesus, .._Cynomolgus: "active" = one or more TD50 and tumor site listed for one or more dog/primate carcinogenicity experiment cell (Dog, Rhesus, Cynomulgus, Tree Shrew, Bush Baby); "inactive" = no TD50 or tumor site listed AND one or more "no positive results" entry for one or more dog/primate carcinogenicity experiment cell; "blank" or null entry indicates indicates no experiments and no tumor sites listed. New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b)
ActivityOutcome_ CPDBAS_Hamster Return to Top	defined text	CPDBAS	_	active/ inactive/ inconclusive/ blank	An assignment of carcinogenic categorical activity based on minimal evidence for or against activity in TargetSites_Hamster_Male, .._Female, .._Both: "active" = one or more TD50 and tumor site listed for one or more Hamster carcinogenicity experiment sex/species cell (Hamster Male, Hamster Female, Hamster Both); "inactive" = no TD50 or tumor site listed AND one or more "no positive results" entry for one or more Hamster carcinogenicity experiment cell; "inconclusive" indicates a TD50 was considered not statistically significant by the CPDB Source; "blank" or null entry indicates insufficient results for either active or inactive call. New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b)
ActivityOutcome_CPDBAS _Mouse Return to Top	defined text	CPDBAS	_	active/ inactive/ inconclusive/ blank	An assignment of carcinogenic categorical activity based on minimal evidence for or against activity in TargetSites_Mouse_Male, .._Female, .._Both: "active" = one or more TD50 and tumor site listed for one or more Mouse carcinogenicity experiment sex/species cell (Mouse Male, Mouse Female, Mouse Both); "inactive" = no TD50 or tumor site listed AND one or more "no positive results" entry for one or more Mouse carcinogenicity experiment sex/species cell; "inconclusive" = NTP bioassay was deemed inadequate; "blank" or null entry indicates insufficient results for either active or inactive call. New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b)
ActivityOutcome_ CPDBAS_MultiCellCall	defined text	CPDBAS	_	active/ inactive/ blank	An assignment of carcinogenic categorical activity based on multicell evidence for or against activity across TargetSites_species fields (e.g., TargetSites_Rat_Male): "active" = more than one TD50 or tumor site listed for carcinogenicity experiment sex/species cells (e.g., liver, lung, or Rat Male, Rat Female, etc); "inactive" = no TD50 or tumor site listed AND more than one "no positive results" entry for carcinogenicity experiment sex/species cells; "blank" or null entry indicates neither condition for multicell activity or multicell inactivity is met. See also ActivityOutcome_CPDBAS_MultiCellCall_Details. Field name and entries modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly ActivityCategory_MultiCellCall
ActivityOutcome _CPDBAS_MultiCellCall _Details Return to Top	defined text	CPDBAS	_	multisite active / multisex active/ multispecies active/ multisex inactive/ multispecies inactive/ blank	Details pertaining to ActivityOutcome_CPDBAS_MultiCellCall: "active" entry indicates one or more of the following are listed: multisite active = multiple tumor sites reported in one or more experimentsmultisex active = male and female sexes (possibly of different species) tested positive for one or more tumor sites; multispecies active = multiple species (e.g., rat, mouse, etc) tested positive at one or more tumor sites. "inactive" entry indicates one or more of the following are listed: multisex inactive = no tumor sites reported in any experiment AND more than one "no positive results" entry for male and female sexes (possibly of different species); multispecies inactive = no tumor sites reported in any experiment AND more than one "no positive results" entry for multiple species (e.g., rat, mouse, etc); "blank" or null entry indicates neither condition for multicell activity nor multicell inactivity met. Field name modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly ActivityCategory_MultiCellCall_Details
ActivityOutcome_ CPDBAS_Mutagenicity Return to Top	defined text	CPDBAS	_	active/ inactive/ blank	Summary mutagenicity determination in the CPDB Summary Table that is based on overall evaluations (not strain-specific for Salmonella) from two sources of overall evaluations, using the following rules: A chemical is classified within the CPDB as mutagenic, i.e. “active”, in the Salmonella assay if it was evaluated overall as either “mutagenic” or “weakly mutagenic” by Zeiger [4] or as overall “positive” by the EPA Gene-Tox Program [5,6]. All other chemicals evaluated for mutagenicity by these two sources are reported as “inactive“.A "blank" or null entry for a chemical indicates no evaluation of mutagenicity from either source. Field name and contents modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly Mutagenicity_SAL_CPDB
ActivityOutcome_CPDBAS _Rat Return to Top	defined text	CPDBAS	_	active/ inactive/ inconclusive/ blank	An assignment of carcinogenic categorical activity based on minimal evidence for or against activity in TargetSites_Rat_Male, .._Female, .._Both: : "active" = one or more TD50 and tumor site listed for one or more Rat carcinogenicity experiment sex/species cell (Rat Male, Rat Female, Rat Both); "inactive" = no TD50 or tumor site listed AND one or more "no positive results" entry for one or more Rat carcinogenicity experiment sex/species cell; "inconclusive" = NTP bioassay was deemed inadequate "blank" or null entry indicates insufficient results for either active or inactive call. New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b)
ActivityOutcome_ CPDBAS_SingleCellCall Return to Top	defined text	CPDBAS	_	active/ inactive/ inconclusive/	An assignment of carcinogenic categorical activity based on minimal evidence for or against activity across TargetSites_species fields (e.g., TargetSites_Rat_Male): "active" = one or more TD50 and tumor site listed for one or more carcinogenicity experiment sex/species cell (e.g., Rat Male, Rat Female, etc); "inactive" = no TD50 or tumor site listed AND one or more "no positive results" entry for one or more carcinogenicity experiment sex/species cell; "inconclusive" = NTP bioassay was deemed inadequate. Field name and entries modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly ActivityCategory_SingleCellCall
ActivityOutcome_ DBPCAN Return to Top	defined text	DBPCAN	_	active/ inactive/ inconclusive/	Activity Outcome maps ActivityConcernLevel_Carcinogenicity as follows: "active" = High, High-Moderate, Moderate, or Low-Moderate;"inconclusive" = Marginal; "inactive" = Low. New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (DBPCAN_v4b)
ActivityOutcome_ EPAFHM Return to Top	defined text	EPAFHM	_	active/ inactive/ inconclusive/	Categorical activity measure based on reported LC50_mg: "active" = LC50_mg reported"inconclusive" = only partial mortality was reached at the highest tested dose; "inactive" = no mortality at the highest tested dose. New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (EPAFHM_v4b)
ActivityOutcome_ NCTRER Return to Top	defined text	NCTRER	_	active/ inactive/ inconclusive/	Categorical activity measure based on reported LOG_ER_RBA and ActivityCategory_ER_RBA "active" = active strong, active medium, or active weak (ER_RBA >1E-5) "inconclusive" = slight binder (max< 50% inhibition or ER_RBA< 1E-5) "inactive" = inactive (no activity) New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (NCTRER_v4b)
ActivityScore_CPDBAS_Hamster	integer	CPDBAS	_	INTEGER [0-100] blank	If ActivityOutcome_CPDBAS_Hamster is "active": ActivityScore is mapping of LOG10 (1 / TD50_Hamster_mmol) values spanning range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest: ActivityScore = INTEGER[100 * ((log10(1/Activity) - MIN)/(MAX – MIN))] If ActivityOutcome_CPDBAS_Hamster is either "inactive" or "inconclusive": ActivityScore = 0For ActivityOutcome "blank" or null, no ActivityScore is reported.Field added consistent with PUBCHEM_ACTIVITY_SCORE field (CPDBAS_v5b)
ActivityScore_CPDBAS_Mouse Return to Top	integer	CPDBAS	_	INTEGER [0-100] blank	If ActivityOutcome_CPDBAS_Mouse is "active": ActivityScore is mapping of LOG10 (1 / TD50_Mouse_mmol) values spanning range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest: ActivityScore = INTEGER[100 * ((log10(1/Activity) - MIN)/(MAX – MIN))] If ActivityOutcome_CPDBAS_Mouse is either "inactive" or "inconclusive": ActivityScore = 0If activity is reported but no TD50_Mouse_mmol value is computed, such as for a mixture: ActivityScore = "50". For ActivityOutcome "blank" or null, no ActivityScore is reported. Field added consistent with PUBCHEM_ACTIVITY_SCORE field (CPDBAS_v5b)
ActivityScore_CPDBAS_Rat	integer	CPDBAS	_	INTEGER [0-100] blank	If ActivityOutcome_CPDBAS_Rat is "active": ActivityScore is mapping of LOG10 (1 / TD50_Rat_mmol) values spanning range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest: ActivityScore = INTEGER[100 * ((log10(1/Activity) - MIN)/(MAX – MIN))]If ActivityOutcome_CPDBAS_Rat is either "inactive" or "inconclusive": ActivityScore = 0If activity is reported but no TD50_Rat_mmol value is computed, such as for a mixture, the ActivityScore is assigned the activity value "50". For ActivityOutcome "blank" or null, no ActivityScore is reported.Field added consistent with PUBCHEM_ACTIVITY_SCORE field (CPDBAS_v5b)
ActivityScore_DBPCAN	integer	DBPCAN	_	INTEGER [0-90]	Activity Score is assigned based on ActivityConcernLevel _Carcinogenicity as follows (using highest route of exposure estimate): High=90; High-Moderate=70; Moderate=50; Low-Moderate=30; Marginal=10; Low=0. Field added consistent with PUBCHEM_ACTIVITY_SCORE field (DBPCAN_v4b)
ActivityScore_ EPAFHM Return to Top	defined text	EPAFHM	_	INTEGER [0-100]	Mapping of LOG10 (1/LC50_mmol) activity values spanning activity range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest: If ActivityOutcome_EPAFHM is "active: ActivityScore = INTEGER[100 * ((log10(1/ LC50_mmol) - MIN)/(MAX – MIN))] If ActivityOutcome_EPAFHM is "inactive" or "inconclusive": ActivityScore = 0. Field added consistent with PUBCHEM_ACTIVITY_SCORE field (EPAFHM_v4b)
ActivityScore_FDAMDD	integer	FDAMDD		INTEGER [1-100]	Mapping of LOGINV_MRDD_mmol spanning activity range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest potency: ActivityScore = INTEGER[100 * ((LOGINV_MRDD_mmol - MIN)/(MAX – MIN))] Field modified to be consistent with PUBCHEM_ACTIVITY_SCORE field (FDAMDD_v3b), formerly N100_MRDD_mmol
ActivityScore_ NCTRER Return to Top	defined text	NCTRER	_	INTEGER [0-100]	Mapping of LOG_ER_RBA values >1E-5, spanning activity range [MIN, MAX] onto Integer 20-100 Activity range, where 100 is highest potency and 20 is lowest active potency. If ActivityOutcome_NCTRER is "active: ActivityScore = INTEGER[80 * ((LOG_ER_RBA - MIN)/(MAX – MIN))]. If ActivityOutcome_NCTRER is "inconclusive” (i.e., slight binder): ActivityScore = 5. If ActivityOutcome_NCTRER is "inactive” (i.e., no activity): ActivityScore = 0. Field added consistent with PUBCHEM_ACTIVITY_SCORE field (NCTRER_v4b)
Analog_CASRN Return to Top	text	DBPCAN	_	######-##-#	CASRN of primary structural analog cited in SAR rationale for carcinogenic potential prediction, corresponding to Analog_ChemicalName.
Analog_ ChemicalName	memo	DBPCAN	_	Text	Chemical name of primary structural analog cited in ActivityConcernLevel_Rationale for SAR carcinogenic potential prediction listed in Table 1 of Main Citation.
Analog_SMILES	memo	DBPCAN	_	Text	SMILES code of primary structural analog cited in SAR rationale for carcinogenic potential prediction, corresponding to Analog_ChemicalName. See also More on SMILES.
ChemClass_DBP Return to Top	defined text	DBPCAN	_	Acetate of haloalcohols/ Haloacids/ Haloaldehydes/ Haloamines and haloamides/ Haloethers/ Halofuranones and related compounds/ Halogenated aromatics/ Haloalkanes and haloalkenes/ Haloketones/ Halonitriles/ Halonitroalkanes/ Inorganics/ Nonhalogenated ketones/ Nonhalogenated aldehydes/ Nonhalogenated acids/ Nonhalogenated aromatics/ Other halogenated organics/ Other nonhalogenated organics/	Chemical classification categories considered in analog searches and in developing structure-activity relationship (SAR) rationales for predicting carcinogenic potential rankings.
ChemClass_ERB Return to Top	defined text	NCTRER	_	Steroids With aromatic A ring/ Without aromatic A ring/ DES DES derivatives/ Hexestrol derivatives/ Triphenylethylenes/Phytoestrogens Flavones/ Flavas/ Isoflavones/ Coumestans/ Chalconoids/ Mycoestrogens/ Diphenylmethanes Diphenolalkanes/ Benzophes/ DDTs/ Biphenyls PCBs/ Nonchlorinated/ Phenols Alkyl/ Parabens/ Alkyloxy/ Misc/	Six main estrogenic receptor binding (ERB) structural classes with subclass designations utilized in the study of Fang et al. (2001). “Misc” (Miscellaneous) category contains structurally diverse compounds that do not fit into one of the six main structural classes. Main structural class (e.g., Phytoestrogens) is listed before subclass, as in, e.g., Phytoestrogens Flavones or Biphenyls PCBs
ChemClass_FHM Return to Top	defined text	EPAFHM	_	Alkanes/ Alkenes/ Saturated Hydrocarbons/ Unsaturated Hydrocarbons/ Basic Ethers/ Diphenyl Ethers/ Cyclic Ethers/ Basic Alcohols/ Alkene Alcohols/ Alkyne Alcohols/ Diols/ Aldehydes/ Basic Ketones/ beta Diketones/ Cyclic Ketones/ Carboxylic Acids/ Basic esters/ Phthalates/ Amides/ Acrylates/ Nitriles/ Primary aliphatic amines/ Secondary aliphatic amines/ Tertiary aliphatic amines/ Primary aromatic amines/ Secondary aromatic amines/ Tertiary aromatic amines/ Azine compounds/ Sulfides/ Disulfides/ Sulfo compounds/ Benzenes/ Chlorinated Benzenes/ Phenols/ Chlorinated Phenols/ Piperazines/ Pyrimidines/ Pyridines/ Triazines/ 5 Membered ring aliphatics/ 5 Membered ring aromatics/ Multiple heteroatom compounds/ Heterocyclic sulfur compounds/ Anilides and Ureas/ Phosphorous compounds/ Quaternary ammonium compounds/ Carbamates/ Other pesticides/ Barbitals/ DEAS complex structures/	Standard organic chemical class designations of the sort used in traditional QSAR studies. These class designations are only provided for information purposes in EPAFHM and were not used in the construction of MOA classes or derivation of QSARs for this study.
ChemClass_MRDD_ grouping Return to Top	text	FDAMDD	_	Astromicin Bephenium Betamethasone Cefamandole ...	non- blank entry only when closely related chemical derivatives are a member of a group assigned the same MRDD activity, Dose_MRDD_mg, within the data file. All members of the group are assigned a common ChemClass_MRDD_grouping name and ChemicalReplicateCount values ranging from “1 of n” to “n of n”, where n is the number of derivatives included in the ChemClass MRDD_grouping.
ChemicalNote	memo	DSSTox Standard Chemical Field	_	Text, ammonium, stereochem, tautomeric form, zwitterion, etc.	Note provides additional information related to tested substance, e.g., when uncertainty exists in chemical name or CAS number, parent structure is “ammonium” ion, tautomeric forms are known to exist, mixture characteristics are known, “stereochem” information is known (e.g., cis, trans, Z, E, R, S), CAS of parent salt or complex is known, common chemical name synonym, etc. Field has been purged of any Source-specific information, to be applicable to Test Substance in all DSSTox data files (June 2007).
ChemicalPage_URL Return to Top	URL	CPDBAS HPVISD NTPBSI	_	URL	Internet URL website address for chemical-specific data or content. URL was checked at time of DSSTox data file publication. Please send DSSTox Error Report if website URL address no longer works or is changed. URLs were previously included in general field Website_URL; new field added (October 2007).
ChemicalReplicate Count Return to Top	defined text	FDAMDD	_	1/ # of #total	Counter field specifying instances of replicates or related forms in the data file (i.e. structurally related chemicals assigned the same activity in FDAMDD). Entry is “1” in first case of unique substance, parent structure, or 2D structure. If replicates or related forms exist, entry is a counter number (1,2,3, etc) followed by “of” and the total number of replicates or related forms for that case., e.g., 1 of 3 2 of 3 3 of 3 are 3 record entries in a case of 3 replicates. No longer listed as a DSSTox Standard Chemical Field (June 2007).
CLOGP	numeric	EPAFHM	_	#	Logarithm of the octanol:water partition coefficient (LogP) computed using the semiempirical fragment-based method applied in the CLOGP software [2], unless "measured logP" appears in MLOGP field in which case the measured LogP value is provided in the CLOGP field from the STARLIST database of CLOGP.
Dose_MRDD_mg Return to Top	numeric	FDAMDD	mg/kg-bw/day	#	Maximum recommended daily dose (or maximum recommended therapeutic dose) values were determined from pharmaceutical clinical trials that employed an oral route of exposure and daily treatments, usually for 3-12 months. Drugs were given as single or divided dose treatment regimens to achieve desired pharmacological effects. Roughly 5% of the pharmaceuticals in the FDAMDD data filewere antineoplastics and anesthetics and were administered intravenously and/or intramuscularly. When separate MRDDs were reported for different routes of exposure, only the oral MRDD was included in the data file and only MRDD values reported for the average adult patient were used. Pharmaceuticals that are administered orally are usually tested over a limited range of doses and have MRDDs reported as mg/day. The mg/day unit was converted to mg/kg-body weight (bw)/day based upon an average adult weighing 60 kg. In contrast, the dose unit for most antineoplastic drug MRDDs is reported as mg/m 2 which was converted to mg/kg-bw/day using the formula mg/kg-bw/day = mg/m 2/37 for an average adult. Additionally, a few drugs had MRDDs reported in parts per million (ppm) which were converted to mg/kg-bw/day on the basis that 1000 ppm equals 25 mg/kg-bw/day for an average 60 kg adult. These MRDD values were the basis of the QSAR analysis in (Matthews et al, 2004). MRDD values were extracted from Martindale: The Extra Pharmacopoeia (1973, 1983, and 1993) and The Physicians' Desk Reference (1995 and 1999).
Dose_MRDD_mmol	numeric	FDAMDD	mmol/kg-bw/day	#	Maximum recommended daily dose measure, Dose_MRDD_mg, converted to millimoles: Dose_MRDD_mmol = Dose_MRDD_mg / STRUCTURE_MolecularWeight Note that this mg to mmol conversion in FDAMDD assumes that the compound dose in mg corresponds to the dose of the active ingredient in a formulation.
DrinkingWater_ ExtrapolationMethod _Notes Return to Top	memo	IRISTR	_	Text	Lists extrapolation method used to compute Oral Slope Factor and additional details of this calculation. May also list any additional Oral Slope Factors and Unit Risks for this substance, indication of extra risk, and units. Extrapolation methods include, e.g., linearized multi-stage procedure, one-hit with time factor, multistage model with Benchmark Dose modeling, etc. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the QuickView Website_URL). "blank" or null entry indicates no oral slope factor determined.
DrinkingWater _OralSlope_Assessed	integer	IRISTR	_	1/ 0/	Value indicates whether drinking water oral exposure Slope Factor was assessed (1) or not (0) for this substance. See DrinkingWater_OralSlopeFactor_mg_per_kg_day for definition of drinking water Oral Slope Factor.
DrinkingWater_ OralSlopeFactor_ mg_per_kg_day	numeric	IRISTR	mg/kg- bw/day	#	Slope Factor refers to an upper bound, approximating a 95% confidence limit, on the increased cancer risk from a lifetime exposure to an agent. This estimate, usually expressed in units of proportion (of a population) affected per mg/kg-day, is generally reserved for use in the low-dose region of the dose-response relationship, that is, for exposures corresponding to risks less than 1 in 100. Values reported here are computed from oral drinking water exposure data and expressed in units of mg/kg-(body weight) per day. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the QuickView Website_URL). "blank" or null entry indicates no oral slope factor determined.
DrinkingWater_ OralSlopeFactor_ mmol_per_kg_day Return to Top	numeric	IRISTR	mmol/kg-bw/day	#	DrinkingWater_OralSlopeFactor_mg_per_kg_day value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: DrinkingWater_OralSlopeFactor_mg_per_kg_day / STRUCTURE_MolecularWeight molar units should be used for any structure-activity relationship comparisons. "blank" or null entry indicates no oral slope factor determined or substance is a mixture not suitable for molar unit conversion.
DrinkingWater _PrecursorEffect _TumorType	text	IRISTR	_	Text, e.g.: abdominal cavity sarcomas; brain and spinal cord astrocytomas; Zymbal gland carcinomas; stomach papillomas; stomach carcinomas; CNS; mammary gland; thyroid gland; uterus; pelvis carcinomas; urinary bladder papillomas; thyroid adenomas; thyroid carcinomas; forestomach papillomas; forestomach carcinomas forestomach; leukemia; hemangiosarcomas; … Information reviewed but value not estimated; refer to IRIS Summary./ Not assessed under the IRIS program./	Listing of the pre-carcinogenic cellular abnormality and/or tumor type that factor into the determination of the Oral Slope Factor and Unit Risk. Precursor effects in specified organ/tissues include, e.g., adenomas, neoplastic nodules, carcinomas, astrocytomas, papillomas. Tumors are indicated by listing of organ or tissue without additional qualifiers, e.g., bladder, liver, kidney, etc. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the QuickView Website_URL). If no precursor effects are reported, entry is either: "Information reviewed but value not estimated; refer to IRIS Summary." or "Not assessed under the IRIS program.”
DrinkingWater _StudyRoute	defined text	IRISTR	_	diet; drinking water; gavage; inhalation; occupational exposure; oral; corn oil; sesame oil; salad oil/ (NTP, NCA) blank	Route of administration of study used to estimate Drinking Water exposure route Oral Slope Factor and Unit Risk. Possibilities include: diet, drinking water, gavage, inhalation, occupational exposure, oral. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the QuickView Website_URL). "blank" or null entry indicates no study results reported. NTP = NIH National Toxicology Program; NCA = National Cancer Association.
DrinkingWater_ UnitRisk _microg_per_L Return to Top	numeric	IRISTR	microg/L	#	Unit Risk is defined as the upper-bound excess lifetime cancer risk estimated to result from continuous exposure to an agent at a concentration of 1 µg/L in water, or 1 µg/m3 in air. The interpretation of unit risk would be as follows: if unit risk = 2 x 10-6 per microg/L, 2 excess cancer cases (upper bound estimate) are expected to develop per 1,000,000 people if exposed daily for a lifetime to 1 microg of the chemical in 1 liter of drinking water. Units are microgram/L. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the QuickView Website_URL). "blank" or null entry indicates no unit risk determined.
DrinkingWater_ UnitRisk _micromol_per_L	numeric	IRISTR	micromol/L	#	DrinkingWater_UnitRisk_microg_per_L value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: DrinkingWater_UnitRisk_microg_per_L / STRUCTURE_MolecularWeight; molar units should be used for any structure-activity relationship comparisons. "blank" or null entry indicates no unit risk determined or substance is a mixture not suitable for molar unit conversion.
DSSTox_CID	integer	DSSTox Standard Chemical Field	_	#	DSSTox Chemical ID number uniquely assigned to a particular STRUCTURE and "STRUCTURE-content" fields across all DSSTox data files(see More on DSSTox Standard Chemical Fields). Different CID numbers will be assigned if two STRUCTURE records are substantively different, e.g., different chemical, salt or complex form, or stereochemical isomer. This field was added to aid in the central management of DSSTox Standard Chemical Fields. It is used to ensure consistency of chemical and structural information across DSSTox data files and for the population of new DSSTox data files. In almost all cases, there is a 1:1 correspondence to the PubChem Chemical ID (CID) based on the ChemID Plus identifiers. See PubChem Website and Searching DSSTox Files in PubChem. [Note: in rare cases, a stereochemical distinction is made in the DSSTox_CID but not in the ChemID Plus ID.] For more information on DSSTox IDs, see DSSTox Master File Information page. DSSTox Standard Chemical Field added - June 2007.
DSSTox_FileID Return to Top	defined text	DSSTox Standard Chemical Field	_	#_Text	Sequential ID number is assigned to each record in data file, with values ranging from 1 to n, where n=total # of records in the data file. ID number is followed by an underscore and then the abbreviated DSSTox SDF standard file name with version, e.g., 1_CPDBAS_v4a. Field entry provides a unique record identifier for every DSSTox data record and is updated whenever a new version or revision of DSSTox SDF data file is generated. For more information on DSSTox IDs, see DSSTox Master File Information page. Modified from DSSTox_FileName_ID (June 2007).
DSSTox_Generic _SID	integer	DSSTox Standard Chemical Field	_	#	Records with the same DSSTox_Generic_SID (Generic Substance ID) will share all DSSTox Standard Chemical Fields, including STRUCTURE. Field distinguishes at the level of “Test Substance” across all DSSTox datafiles, most often corresponding to the level of CASRN distinction, but not always. Different DSSTox_Generic_SID numbers will be assigned to the same STRUCTURE record if, e.g., the TestSubstance_Description differs in the data record, i.e. one is "single chemical compound", the other is "mixture or formulation", or in cases where explicit information on Test Substance grade or purity is available (e.g., technical grade, etc). DSSTox_Generic_SID does not, however, distinguish DSSTox test substance records that differ in experimental settings only by lot/batch/plate location, etc. This field was added to aid in the central management of DSSTox structures and Standard Chemical Fields, and to provide look-across capability for common Test Substances across DSSTox files. It is used to ensure consistency of chemical information across DSSTox data files and for the population of new DSSTox data files. Given it's non-unique nature, is no longer being used as the SID for PubChem submissions (DSSTox_RID is used for this purpose). For more information on DSSTox IDs, see DSSTox Master File Information page Reformulated DSSTox Standard Chemical Field (June 2007).
DSSTox_RID	integer	DSSTox Standard Chemical Field	_	#	DSSTox Record ID is number uniquely assigned to each DSSTox record across all DSSTox files, regardless of Test Substance characteristics or STRUCTURE field content, i.e. no two DSSTox records share a DSSTox_RID. It is used to centrally manage DSSTox data file information and to register DSSTox data file records in PubChem. In all cases, there will be a 1:1 correspondence between the DSSTox_RID and the PubChem Substance ID (SID) assigned to all DSSTox substances. See http://pubchem.ncbi.nlm.nih.gov/ and Searching DSSTox Files in PubChem. For more information on DSSTox IDs, see DSSTox Master File Information page New DSSTox Standard Chemical Field (June 2007).
Endpoint Return to Top	defined text	DSSTox Standard Toxicity Field	_	CPDBAS: TD50, Tumor Target Sites DBPCAN: Carcinogenicity EPAFHM: LC50 FDAMDD: Maximum Recommended Daily Dose NCTRER: Estrogen Receptor Relative Binding Affinity IRISTR: cancer; acute; short-term; sub-chronic; chronic; developmental	Field entry refers to the type of toxicity measure represented within the data file. Abbreviations are defined on the main information page for the respective data files and in the corresponding Field Definition File. Abbreviations in field entries eliminated (June 2007).
EPA_PC_Code	numeric	TOXCST	_	#	Pesticide Chemical Code (PC Code) is a 6 digit number assigned by the US EPA Office of Pesticide Programs (OPP) for internal tracking purposes and in published documents; it most often refers to pesticidal active ingredients, but tracks other substances as well.
ER_RBA Return to Top	numeric	NCTRER	_	#	Estrogen receptor relative binding affinity is determined using a competitive receptor binding assay as described in Blair et al. (2000). Briefly, a chemical competes with radiolabeled E2 (i.e., estradiol) for binding to the ER in rat uterine cytosol and the concentration of chemical that causes 50% inhibition of E2 binding (i.e., IC50) is measured. The ER_RBA is calculated by dividing the IC50 of E2 (9X10-10M) by the IC50 of the competitor and multiplying by 100 (E2 RBA = 100). The validated assay tested 1nM E2 with concentrations of competitor ranging from 1nM to 1mM. The larger the ER_RBA values, the greater the binding affinity; ER_RBA > 100 means compound has greater binding affinity than natural ER ligand, E2. ER_RBA = 0 when no activity or 50% inhibition was not reached (designated either inactive or slight binder)
ExcessToxicity Index	numeric	EPAFHM	_	#	Ratio of the predicted toxicity of the compound using Narcosis I QSAR equation of Veith et al. [5], Log molar LC50 = -0.94 logP + log(0.000068P +1) – 1.25 (P=octanol/water partition coeff), divided by the actual LC50, used as a measure of excess toxicity. ExcessToxicityIndex* values greater than 10 are considered indicative of compounds not acting by Narcosis I mode of action. Contributes to determination of level of confidence of MOA assignment.
F1_Ring Return to Top	integer	NCTRER	_	1/ 0/	First decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001). Value indicates the presence or absence of a ring in the chemical structure, either aromatic or not: 1 = yes 0=no If a chemical contains no ring structure (F1=0), it is unlikely to be an ER ligand.
F2_AromaticRing	integer	NCTRER