Pyrazine-2-carboxylic acid

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Estimated data generated using the EPI Suite model developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using BCFBAF (v3.01) model

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)

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

not specified

Water / sediment media type:

natural water: freshwater

TOC:

25 deg.C

Reference substance (positive control):

not specified

Key result

Temp.:

25 °C

Type:

BCF

Value:

3.162 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non bio-accumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : c1nccnc1C(=O)O

CHEM : Pyrazinoic acid

MOL FOR: C5 H4 N2 O2

MOL WT : 124.10

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0774 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.02 (BAF = 0.947 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -0.18

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of Pyrazine-2-carboxylic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical Pyrazine-2-carboxylic acid (CAS No. 98 -97 -5). The bioconcentration factor (BCF) of Pyrazine-2-carboxylic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical  Pyrazine-2-carboxylic acid is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical Pyrazine-2-carboxylic acid (CAS No. 98 -97 -5). The bioconcentration factor (BCF) of Pyrazine-2-carboxylic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical  Pyrazine-2-carboxylic acid is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Various predicted data for the target compound Pyrazine-2-carboxylic acid (CAS No. 98-97-5) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017), the bioconcentration factor (BCF) of Pyrazine-2-carboxylic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Pyrazine-2-carboxylic acid is not expected to bioaccumulate in the food chain.

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale (pH 0 -14) of the test substance Pyrazine-2-carboxylic acid (CAS no. 98 -97 -5) was estimated to be 1. This value indicates that the test substance Pyrazine-2-carboxylic acid was considered to be non-accumulative in aquatic organisms.

 

Bioconcentration Factor (BCF) of test chemical Pyrazine-2-carboxylic acid was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance Pyrazine-2-carboxylic acid was estimated to be 1 at both pH 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Pyrazine-2-carboxylic acid is not expected to bioaccumulate in the food chain.

 

SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical Pyrazine-2-carboxylic acid (CAS No. 98 -97 -5). The bioconcentration factor (BCF) of Pyrazine-2-carboxylic acid was estimated to be 1 (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical Pyrazine-2-carboxylic acid is not expected to bioaccumulate in the food chain

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the bioaccumulation i.e BCF for test substance Pyrazine-2-carboxylic acid was estimated to be 4.28 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Pyrazine-2-carboxylic acid is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Nicotinic acid (CAS no. 59-67-6), the bioaccumulation study on fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Nicotinic acid. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 0.36 and a regression derived equation. The BCF (bioaccumulation factor) value of Nicotinic acid was determined to be 3 dimensionless, which does not exceeds the bioconcentration threshold of 2000, indicating that the chemical Nicotinic acid is considered to be non-bioaccumulative in aquatic organisms.

 

For the another read across chemical pyridine-2,5-dicarboxylic acid (CAS no. 100-26-5) from authoritative database (J-CHECK, 2017), bioaccumulation experiment was conducted on test organism Cyprinus carpiofor 6 weeks for evaluating the bioconcentration factor (BCF value) of substance pyridine-2,5-dicarboxylic acid (CAS no. 100-26-5) under static conditions. Test chemical nominal conc. used for the study were 2 mg/l and 0.2 mg/l (w/v), respectively. Range finding study involve the TLm (48 hr) >1000 mg/l on Rice fish (Oryzias latipes). Lipid content of the test organism was determined to be 4.1%.The bioconcentration factor (BCF value) of substance pyridine-2,5 -dicarboxylic acid on Cyprinus carpio was determined to be < 0.3 – 0.9 L/Kg at a conc. of 2 mg/l and < 2.9 – 8.6 L/Kg at a conc. of 0.2 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical pyridine-2,5 -dicarboxylic acid is not expected to bioaccumulate in the food chain.

 

On the basis of above results for target chemical Pyrazine-2 -carboxylic acid (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB and J-CHECK, 2107), it can be concluded that the BCF value of test substance Pyrazine-2 -carboxylic acid ranges from 1 – 4.28 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Pyrazine-2-carboxylic acid is not expected to bioaccumulate in the food chain.