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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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 program 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 (IUPAC name): 2-Hydroxypyridine 1-oxide
- Molecular formula: C5H5NO2
- Molecular weight: 111.1 g/mol
- Smiles notation: n1(c(O)cccc1)=O
- InChl: 1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H
- Substance type: Organic
- Physical state: Solid
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
Test temperature:
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-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : n1(=O)c(O)cccc1

CHEM :

MOL FOR: C5 H5 N1 O2

MOL WT : 111.10

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0277 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.898 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -1.07

Equation Used to Make BCF estimate:

Log BCF = 0.50

Correction(s): Value

Correction Factors Not Used for Log Kow < 1

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

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 2-Hydroxypyridine 1-oxide 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 2-Hydroxypyridine 1-oxide (CAS No. 13161 -30 -3). The bioconcentration factor (BCF) of 2-Hydroxypyridine 1-oxide 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 2-Hydroxypyridine 1-oxide 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 2-Hydroxypyridine 1-oxide (CAS No. 13161 -30 -3). The bioconcentration factor (BCF) of 2-Hydroxypyridine 1-oxide 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 2-Hydroxypyridine 1-oxide 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 compound2-Hydroxypyridine 1-oxide(CAS No. 13161-30-3) were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-Hydroxypyridine 1-oxide (CAS No. 13161 -30 -3). The bioconcentration factor (BCF) of 2-Hydroxypyridine 1-oxide was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF over the entire pH scale (pH 1 -14) of the test substance 2-Hydroxypyridine 1-oxide (CAS no. 13161 -30 -3) was estimated to be approx. 1.

 

Bioconcentration Factor (BCF) of test chemical 2-Hydroxypyridine 1-oxide was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 2-Hydroxypyridine 1-oxide was estimated to be 1 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 2-Hydroxypyridine 1-oxide (CAS No. 13161 -30 -3). The bioconcentration factor (BCF) of 2-Hydroxypyridine 1-oxide was estimated to be 1 (at 25 deg C).

 

On the basis of above results for target chemical 2-Hydroxypyridine 1-oxide(from EPI suite, ACD labs,ChemSpider and SciFinder database, 2017), it can be concluded that the BCF value of test substance 2-Hydroxypyridine 1-oxide ranges from 1 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-Hydroxypyridine 1-oxide is not expected to bioaccumulate in the food chain.