Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 202-718-1 | CAS number: 98-97-5
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
Description of key information
Acute toxicity: oral
The acute toxicity study was predicted using OECD QSAR toolbox version 3.3 (2017); to evaluate the toxic effects of administration of pyrazine-2-carboxylic acid (CAS No. 98-97-5) in rat by the oral route. 50% mortality observed at 2538.02 mg/kg bw in treated rats. Therefore, the acute oral median lethal dose (LD50) of pyrazine-2-carboxylic acid in rat was estimated to be 2538.02 mg/kg b.wt.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Prediction is done using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: refer below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- standard acute method
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Pyrazine-2-carboxylic acid
- Molecular formula: C5H4N2O2
- Molecular weight: 124.099 g/mol
- Substance type: organic
- Physical state: solid
- Smiles: c1ncc(C(=O)O)nc1
- InChI: 1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9) - Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Details on oral exposure:
- No data available
- Doses:
- No data available
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 2 538.02 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality observed.
- Mortality:
- 50% mortality observed at 2538.02 mg/kg bw in treated rats.
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: not classified based on CLP criteria
- Conclusions:
- The acute toxicity study was predicted using OECD QSAR toolbox version 3.3 (2017); to evaluate the toxic effects of administration of pyrazine-2-carboxylic acid (CAS No. 98-97-5) in rat by the oral route. 50% mortality observed at 2538.02 mg/kg bw in treated rats. Therefore, the acute oral median lethal dose (LD50) of pyrazine-2-carboxylic acid in rat was estimated to be 2538.02 mg/kg b.wt.
- Executive summary:
The acute toxicity study was predicted using OECD QSAR toolbox version 3.3 (2017); to evaluate the toxic effects of administration of pyrazine-2-carboxylic acid (CAS No. 98-97-5) in rat by the oral route. 50% mortality observed at 2538.02 mg/kg bw in treated rats. Therefore, the acute oral median lethal dose (LD50) of pyrazine-2-carboxylic acid in rat was estimated to be 2538.02 mg/kg b.wt. Thus, according to CLP criteria for acute toxicity rating for the chemicals, it infers that pyrazine-2-carboxylic acid (CAS No.98-97-5) does not exhibit acute toxicity via the oral route.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and "v" )
and ("w"
and "x" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid AND
Pyrazine by Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl OR Carboxylic acid OR
Pyrazine by Organic Functional groups ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aryl OR Carboxylic acid OR
Overlapping groups OR Pyrazine by Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH] OR
Alcohol, olefinic attach [-OH] OR Aromatic Carbon [C] OR Aromatic
Nitrogen OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one
aromatic attach [-C(=O)-] OR Miscellaneous sulfide (=S) or oxide (=O) OR
Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR Carbonic
acid derivative by Organic functional groups, Norbert Haider (checkmol)
ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinone methides OR AN2 >> Michael-type conjugate addition
to activated alkene derivatives OR AN2 >> Michael-type conjugate
addition to activated alkene derivatives >> Alpha-Beta Conjugated Alkene
Derivatives with Geminal Electron-Withdrawing Groups OR AN2 >>
Nucleophilic addition reaction with cycloisomerization OR AN2 >>
Nucleophilic addition reaction with cycloisomerization >> Hydrazine
Derivatives OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated
carbonyl compounds OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds >> Alpha, Beta-Unsaturated Aldehydes
OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >>
Alpha, Beta-Unsaturated Aldehydes OR Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR Radical OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Hydrazine Derivatives OR Radical >> ROS
formation after GSH depletion OR Radical >> ROS formation after GSH
depletion >> Quinone methides OR SN1 OR SN1 >> Alkylation after
metabolically formed carbenium ion species OR SN1 >> Alkylation after
metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives OR SN2 OR SN2 >>
Alkylation, direct acting epoxides and related OR SN2 >> Alkylation,
direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives OR SN2 >> Direct
nucleophilic attack on diazonium cation OR SN2 >> Direct nucleophilic
attack on diazonium cation >> Hydrazine Derivatives by DNA binding by
OASIS v.1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic
(PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR
Michael addition >> Polarised Alkenes-Michael addition OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated amides OR Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated esters OR SN1 OR SN1 >> Iminium Ion
Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Primary (unsaturated) heterocyclic amine by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure by
Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR Michael addition OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - esters OR Michael addition >> Polarised Alkenes >>
Polarised alkene - ketones OR Michael addition >> Polarised Alkenes >>
Polarised alkene - pyridines OR Schiff Base Formers OR Schiff Base
Formers >> Direct Acting Schiff Base Formers OR Schiff Base Formers >>
Direct Acting Schiff Base Formers >> Mono-carbonyls by Protein binding
by OECD
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Acrylate Reactive Functional
Groups OR Acyl and Benzoyl Type Compounds OR Aldehyde Type Compounds OR
Alpha- and beta-Haloether Reactive Functional Groups OR Aromatic Amine
Type Compounds OR Organophosphorus Type Compounds OR Silicone and
Siloxane Type Compounds by Oncologic Primary Classification
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Pro-SN2 OR Pro-SN2 >> Pro-ring
opening SN2 OR Pro-SN2 >> Pro-ring opening SN2 >> Vinyl benzenes OR SN2
OR SN2 >> SN2 at chlorine OR SN2 >> SN2 at chlorine >> Chloro nitrogen
by Respiratory sensitisation
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR (N/A) OR Group All log Kow < -3.1 OR Group All
Melting Point > 200 C OR Group C Aqueous Solubility < 0.0001 g/L OR
Group C Melting Point > 55 C OR Group C Vapour Pressure < 0.0001 Pa OR
Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group
CN Melting Point > 180 C by Skin irritation/corrosion Exclusion rules by
BfR
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Group 14 - Metals Sn,Pb OR Group
15 - Phosphorus P OR Group 17 - Halogens Cl OR Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "v"
Similarity
boundary:Target:
OC(=O)c1cnccn1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.451
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.801
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 538.02 mg/kg bw
- Quality of whole database:
- The data is Klimicsh 2 and from OECD QSAR toolbox version 3.3 (2017).
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Various studies including predicted results from the validated model and experimental study has been investigated for acute oral toxicity to a greater or lesser extent for the test chemical Pyrazine-2-carboxylic acid (CAS No. 98-97-5) along with its structurally similar read across substances pyrazinamide (CAS No.98 -96 -4), Acipimox (CAS No.51037 -30 -0) and Nicotinic acid (CAS No. 59-67-6). The predicted data for target chemical Pyrazine-2-carboxylic acid (CAS No. 98-97-5) has been compared with experimental data (in vivo experiments in rodents i.e. most commonly in rats) for read across substance. The studies are summarized as below:
The acute toxicity study was predicted using OECD QSAR toolbox version 3.3 (2017); to evaluate the toxic effects of administration of pyrazine-2-carboxylic acid (CAS No. 98-97-5) in rat by the oral route. 50% mortality observed at 2538.02 mg/kg bw in treated rats. Therefore, the acute oral median lethal dose (LD50) of pyrazine-2-carboxylic acid in rat was estimated to be 2538.02 mg/kg b.wt.
The above study is supported by the experimental study published in a peer-reviewed journal (American Review of Tuberculosis. Vol. 70, Pg. 423, 1954.), in which the acute toxicity study was conducted to evaluate the toxic effects of administration of pyrazinamide (CAS No. 98 -96 -4) in rat by the oral route. The acute oral lowest published lethal dose (LDLo) of pyrazinamide in rat was observed to be 3000.0 mg/kg b.wt.
This is further supported by the study published in a journal (European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 15, Pg. 157, 1980), in which the acute toxicity study was conducted to evaluate the toxic effects of administration of Acipimox (CAS No. 51037 -30 -0) in mouse by the oral route. 50% mortality observed at 3500.0 mg/kg bw in treated mouse. Therefore, the acute oral median lethal dose (LD50) of Acipimox in mouse was observed to be 3500.0 mg/kg b.wt.
Moreover,
in a screening information data set (SIDS) of OECD high production
volume chemicals programme, 7, (1993); the acute oral toxicity of
Nicotinic acid (CAS No. 59-67-6) was determined in Wistar rats according
to OECD guideline 401. There was no mortality at all doses and no
substance related symptoms. LD50 was determined as higher than
5000mg/kg/body weight (>5000 mg/kg bw) - which was the highest dose
tested.
So, based on the above mentioned studies for target substance pyrazine-2-carboxylic acid (CAS No.98-97-5) and to its read across substance, the median lethal dose (LD50) value was found to be in the range of 2538.02 mg/kg bw to >5000 mg/kg bw and LDLo value to be 3000 mg/kg bw. Thus, based on these LD50 and LDLo value and by comparing these with the criteria of CLP regulation, it infers that the test substance pyrazine-2-carboxylic acid (CAS No.98-97-5) does not classify as an acute oral toxicant.
Justification for classification or non-classification
Based on the above mentioned studies for target substance pyrazine-2-carboxylic acid (CAS No.98-97-5) and to its read across substance, it can be found that LD50 oral value is greater than 2000 mg/kg b.wt. Thus, according to CLP criteria for acute toxicity rating for the chemicals, it infers that the test substance pyra zine-2-carboxylic acid (CAS No.98-97-5) does not classify as an acute oral toxicant.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.