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Short-term toxicity to aquatic invertebrates

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Reference
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:
The supporting QMRF report has been attached
Qualifier:
according to
Guideline:
other: refer below principle
Principles of method if other than guideline:
The data is predicted using the OECD QSAR toolbox version 3.4 with logKow as the primary descriptor.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: 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)
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Test temperature:
23 deg.C
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
303.54 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 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 ("j" and "k" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aryl OR Carboxylic acid OR Pyrazine by Organic Functional groups ONLY

Domain logical expression index: "b"

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: "c"

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: "d"

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: "e"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Aliphatic Amines OR Alkoxy Silanes OR Anilines (amino-meta) OR Anilines (Unhindered) OR Esters OR Esters, Monothiophosphates OR Inorganic Compound OR Melamines OR Neutral Organics OR Salt OR SHOULD NOT BE PROFILED OR Surfactants-Anionic OR Thiazolones (Iso-) OR Triazines, Aromatic OR Vinyl/Allyl Alcohols OR Vinyl/Allyl Aldehydes OR Vinyl/Allyl Ketones by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "g"

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: "h"

Referential boundary: The target chemical should be classified as Group 15 - Metalloids As,Sb OR Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acid, aromatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aromatic Carbon [C] AND Aromatic Nitrogen AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.462

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.87

Validity criteria fulfilled:
not specified
Conclusions:
The short term toxicity on Daphnia magna (aquatic invertebrates) was predicted for Pyrazine-2-carboxylic acid using OECD QSAR toolbox version 3.4 and EC50 value was estimated to be 303.54 mg/l on Daphnia magna for 48 hrs duration considering Intoxication effects.
Executive summary:

Using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrate was predicted for Pyrazine-2-carboxylic acid (Cas no. 98-97-5). Effect concentration i.e EC50 value was estimated to be 303.54 mg/l for Daphnia magna for 48 hrs duration. Based on the effect value, Pyrazine-2-carboxylic acid (Cas no. 98-97-5) was non toxic to aquatic invertebrates, hence it can be considered to be not classified  as per the CLP classification criteria for aquatic environment.

Description of key information

Using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrate was predicted for Pyrazine-2-carboxylic acid (Cas no. 98-97-5). Effect concentration i.e EC50 value was estimated to be 303.54 mg/l for Daphnia magna for 48 hrs duration. Based on the effect value, Pyrazine-2-carboxylic acid (Cas no. 98-97-5) was non toxic to aquatic invertebrates, hence it can be considered to be not classified  as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
303.54 mg/L

Additional information

Short term toxicity to aquatic invertebrates for Pyrazine-2-carboxylic acid (Cas no. 98-97-5) was summaries with couple of estimated data for target and two experimental studies with two read across substances are summaries as follows:

 

Using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Pyrazine-2-carboxylic acid (Cas no. 98-97-5).EC50 value was estimated to be 303.54 mg/l for Daphnia magna for 48 hrs duration. Based on the value, the Pyrazine-2-carboxylic acid was likely to be non-toxic to aquatic invertebrates and can be considered as not classified as per the CLP regulations.

Likewise prediction by three different model i.e, Battery, Leadscope and SciQSAR used within Danish QSAR database indicate the short term toxicity on Daphnia Magna was predicted for test substance  Pyrazine-2-carboxylic acid (CAS: 98-97-5). The average EC50 value was given by the third model i.e, Battery model. On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance Pyrazine-2-carboxylic acid is estimated to be 304.94 mg/l for Daphnia Magna during 48 hr exposure duration.

Both predictions for target assist by experimental study of read across (2E)-but-2-enedioic acid (Cas no.110-17-8) (J. Water Pollut. Control Fed.52 (8): 2117-2130, 1980) which indicate the objective of the study to determine the ability of wet oxidation to achieve maximum destruction of the material. The acute static toxicity test was performed in Daphnia magna for 48 hrs according to the “Methods for Acute Toxicity Tests with Fish, macro invertebrates and Amphibians.” The test was performed in 154.5 mg/l CaCO3hardness condition, 7.7 pH and at 22 degree C temperature. After the experiment, the EC 50 value in 48 hrs for aquatic invertebrates for  (2E)-but-2-enedioic acid (Cas no.110-17-8) was determined to be 212 mg/l.

From same peer reviewed journal for another read across (2Z)-but-2-enedioic acid (Cas no.110-16-7) study was performed same as above. After the experiment, the EC 50 value in 48 hrs for aquatic invertebrates for (2Z)-but-2-enedioic acid (Cas no.110-16-7) was determined to be 316.2 mg/l.

Based on the predictions of target and experimental studies of read across chemical, it was considered that Pyrazine-2-carboxylic acid (Cas no. 98-97-5) was not hazardous to aquatic invertebrates and can be considered to be not classified as per the CLP regulation.