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EC number: 207-892-2 | CAS number: 499-80-9
- 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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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:
- QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using the OECD QSAR toolbox version 3.4.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : pyridine-2,4-dicarboxylic acid
-IUPAC name: 2,4-Pyridinedicarboxylic acid
- Molecular formula : C7H5NO4
- Molecular weight : 167.12 g/mol
- Smiles notation : c1(cc(ncc1)C(O)=O)C(O)=O
- InChl : 1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
- Substance type: Organic
- Physical state: Solid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- - Common name: Water flea
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- 230 mg CaCO3/L
- Test temperature:
- 20-21°C
- pH:
- 7.5 and 7.8
- Dissolved oxygen:
- 8.2 - 9.6 mg O2/L
- Nominal and measured concentrations:
- Estimated
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 230.75 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: Other details not known
- Details on results:
- The EC50 was 230.749 mg/l.
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the intoxication of daphnia magna due to the chemical 2,4-Pyridinedicarboxylic acid the EC50 was 230.749 mg/l.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest seven read across substances, toxicity on daphnia magna was predicted for 2,4-Pyridinedicarboxylic acid (499 -80 -9). Based on the immobility of test organism the EC50 value was estimated to be 230.749 mg/l when 2,4-Pyridinedicarboxylic acid exposed to daphnia magna for 48 hrs.
Based on this value it can be concluded that the substance 2,4-Pyridinedicarboxylic acid is considered to be not toxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and "ab" )
)
Domain
logical expression index: "a"
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: "b"
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<] OR Pyridine, non fused rings by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aryl OR Carboxylic acid OR
Overlapping groups OR Pyridine/ Pyridinium ion by Organic Functional
groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aryl OR Carboxylic acid OR
Pyridine/ Pyridinium ion by Organic Functional groups ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 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 >>
Organic Azides OR Non-covalent interaction >> DNA intercalation >>
Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR
Radical OR Radical >> Radical mechanism by ROS formation OR Radical >>
Radical mechanism by ROS formation >> Organic Azides 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
SN1 >> Nucleophilic attack after nitrene formation OR SN1 >>
Nucleophilic attack after nitrene formation >> Organic Azides OR SN2 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 acting epoxides formed after metabolic activation OR SN2
>> Direct acting epoxides formed after metabolic activation >> Quinoline
Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at
an activated carbon atom >> Quinoline Derivatives by DNA binding by
OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
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
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 aromatic amine by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to activated double bonds OR AN2 >> Michael addition to activated double
bonds >> alpha,beta-Unsaturated Carbonyls and Related Compounds OR AN2
>> Michael addition to alpha, beta-unsaturated acids and esters OR AN2
>> Michael addition to alpha, beta-unsaturated acids and esters >>
alpha,beta-Unsaturated Carboxylic Acids and Esters OR AN2 >>
Nucleophilic addition to alpha, beta - unsaturated carbonyl compounds OR
AN2 >> Nucleophilic addition to alpha, beta - unsaturated carbonyl
compounds >> Propargyl Alcohol derivatives OR Michael addition OR
Michael addition >> Michael addition on conjugated systems with electron
withdrawing group OR Michael addition >> Michael addition on conjugated
systems with electron withdrawing group >> Conjugated systems with
electron withdrawing groups OR SN2 OR SN2 >> Ring opening SN2 reaction
OR SN2 >> Ring opening SN2 reaction >> Isothiazolone derivatives OR SN2
>> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3
carbon atom >> Activated alkyl esters and thioesters by Protein binding
by OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Pyridine-alpha
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Esters OR Inorganic Compound by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Pyridine-alpha
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Melamines by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Pyridine-alpha
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Phenols by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Pyridine-alpha
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as SHOULD NOT BE PROFILED by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Pyridine-alpha
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Triazines, Aromatic by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Pyridine-alpha
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Neutral Organics by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Pyridine-alpha
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Alkoxy Silanes by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Halogens OR Metalloids by Groups
of elements
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.74
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.87
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest seven read across substances, toxicity on daphnia magna was predicted for 2,4-Pyridinedicarboxylic acid (499 -80 -9). Based on the immobility of test organism the EC50 value was estimated to be 230.749 mg/l when 2,4-Pyridinedicarboxylic acid exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 2,4-Pyridinedicarboxylic acid is considered to be not toxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 230.749 mg/L
Additional information
The aim of the study was to determine the behavior of chemical when it comes in contact with the aquatic invertebrates directly or indirectly. For the determination purpose predicted study for the target chemical and experimental study for the read across was used which was selected on the basis of structural and functional similarity were reviewed are summarized as below:
In a prediction done by SSS (2017), based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest seven read across substances, toxicity on daphnia magna was predicted for 2,4-Pyridinedicarboxylic acid (499 -80 -9). Based on the immobility of test organism the EC50 value was estimated to be 230.749 mg/l when 2,4-Pyridinedicarboxylic acid exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 2,4-Pyridinedicarboxylic acid is considered to be not toxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.
The first study was supported by the second predicted weight of evidence study using ACD labs predicted median Lethal Concentration (LC50) of daphnia magna using v5.0.0.184. The value is supported by estimated Reliability Index (RI). Based on this, the LC 50 value for test item 2,4-Pyridinedicarboxylic acid (499 -80 -9) was predicted to be 7100 mg/l for Daphnia magna.On the basis of predicted value it can be concluded that the substance 2,4-Pyridinedicarboxylic acid is considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.
Similarly the third predicted study was used from Danish QSAR database, 2017. Based on the average value of both models (Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model. Based on the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 103.6029 mg/l on Daphnia Magna for substance 2,4-Pyridinedicarboxylic acid with immobilization effects. Thus based on this value it can be concluded that the substance 2,4-Pyridinedicarboxylic acid cannot be classified as toxic as per the criteria of CLP regulation.
The fourth weight of evidence study for the target chemical 2,4-Pyridinedicarboxylic acid (499-80-9) done based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 1321.51 mg/l for 2,4-Pyridinedicarboxylic acid in 48 hrs. Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.
Similarly the above predicted study was supported by the experimental studies for the read across chemicals which was structurally and functionally similar to the target chemical. First Terephthalic acid (100-21-0) from j-check, 2017, An acute immobilization test was used to test how a range of concentrations of Terephthalic acid exerts different degrees of toxic effects on the swimming capability of Daphnia magna under otherwise identical test conditions. A short term study in a semi-static test design was performed according to guidelines OECD Guideline 202 (Daphnia sp., Acute Immobilisation Test and Reproduction Test). Analytical method conducted by using HPLC method. 100 microL/L vehicle were used. 100 mL per vessel test solution volume added. Test conducted on 20 daphnia per concentration, where test performed in 4 replicates. Dechlorinated tap water collected from Tsukuba City, Ibaraki Prefecture were used. Based on the immobility of daphnia magna due to the chemical Terephthalic acid, the EC50 was ≥ 20 mg/l. Thus based on the effect concentration and readily biodegradability of chemical Terephthalic acid, it can be concluded that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
In the sixth weight of evidence study from HSDB and OECD SIDS report, for the read across chemical (121-91-5) study was conducted to determine the toxic effect of chemical 1,3 Benzene dicarboxylic acid (Isophthalic acid) on the mobility of daphnia magna for 48hrs. Standards methods as per the OECD guideline were used in the test. 5 daphnids per concentration added in the test solution. Test performed in the 4 replicates, were observation of pH, effect on growth and other effects were measured. Based on the immobility of daphnia magna for 48hrs of exposure duration with the chemical, the EC0 was 876 mg/l. Based on the effect of chemical 1,3 Benzene dicarboxylic acid (Isophthalic acid) on the growth of daphnia magna, it can be concluded that the chemical was nontoxic and can be consider to be not classified as per the CLP classification criteria.
Similarly another read across chemical (59-67-6) from Fisheries Science 1994 also supports the nontoxic nature and classification of target chemical, Inhibitory effect was measured for B. Amphitrite by nicotinic acid. The test sample in the Petri dish was dissolved or dispersed in 5 m/ of filtered sea water. Ten cyprid larvae of B. amphitrite were transferred to each Petri dish and incubated in a darkroom at 23°C for 24h, The number of B. amphitrite settled and metamorphosed on the bottom of each Petri dish was counted to evaluate the effect of the test sample. TBTO and CuSO4 which are known to be antifouling chemicals were also applied as the positive controls in the assay. The highly active fractions were lyophilized, chromatographed and purified by HPLC. After that the minimum inhibitory concentration (MIC) or LOEC for nicotinic acid (59-67-6) was determined to be 20 mg/l. Based on the value, the nicotinic acid was considered to be toxic to aquatic invertebrates but as it was readily biodegradable it can considered to be not classified as per the CLP regulations.
Thus on the basis of all studies including predicted for the target chemical 2,4-Pyridinedicarboxylic acid (Pyridine-2,4-dicarboxylic acid) (499-80-9) (from QSAR toolbox version 3.4, ACD lab, Danish QSAR, EPIsuite) and experimental for the read across chemicals from (j-check, HSDB, OECD SIDS report and Fisheries Science 1994), it can be concluded that the target chemical was nontoxic and can be consider to be not classified as toxic to aquatic invertebrates as per the CLP classification criteria.
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