Methyl isonicotinate

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 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 : Methyl Isonicotinate
- Molecular formula : C7H7NO2
- Molecular weight : 137.1373 g/mol
- Smiles notation : c1(C(=O)OC)ccncc1
- InChl : 1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Justification for method:

other: No data available

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 : O=C(OC)c(ccnc1)c1

CHEM : 4-Pyridinecarboxylic acid, methyl ester

MOL FOR: C7 H7 N1 O2

MOL WT : 137.14

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0106 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.05 (BAF = 1.12 L/kg wet-wt)

Log Kow (experimental): 0.87

Log Kow used by BCF estimates: 0.87

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 Methyl Isonicotinate 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 Methyl Isonicotinate 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 Methyl Isonicotinate (CAS No. 2459 -09 -8). The bioconcentration factor (BCF) of  Methyl Isonicotinate 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 Methyl Isonicotinate 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 Methyl Isonicotinate (CAS No. 2459 -09 -8). The bioconcentration factor (BCF) of  Methyl Isonicotinate 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 Methyl Isonicotinate 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 Methyl Isonicotinate (CAS No.2459 -09 -8) 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 BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical Methyl Isonicotinate (CAS No. 2459 -09 -8). The bioconcentration factor (BCF) of Methyl Isonicotinate 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 Methyl Isonicotinate is not expected to bioaccumulate in the food chain.

 

In a second predicted report, 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 Methyl Isonicotinate was estimated to be 3.52 dimensionless. The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Methyl Isonicotinate is non-bioaccumulative in nature.

 

Similarly Bioconcentration Factor (BCF) of test chemical Methyl Isonicotinate (CAS no. 2459 -09 -8) was estimated using Chemspider database. The bioconcentration factor of test substance Methyl Isonicotinate was estimated to be 2.56 and 2.57 at pH 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Methyl Isonicotinate is not expected to bioaccumulate in the food chain.

 

In a fourth weight of evidence bioaccumulate study for read across chemical (59-67-6) from authoritative database HSDB was tested. The bioaccumulation study on fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemicalNicotinic acid(CAS no. 59-67-6). 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 ofNicotinic acidwas determined to be 3 dimensionless, which does not exceeds the bioconcentration threshold of 2000, indicating that the chemicalNicotinic acidis considered to be non-bioaccumulative in aquatic organisms.

Similarly in the fifth weight of evidence study for the read across chemical (99 -76 -3) from HSDB, the bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical Benzoic acid, 4-hydroxy-, methyl ester (CAS no. 99-76-3). The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.96 and a regression equation. The estimated BCF (bioaccumulation factor) value of Benzoic acid, 4-hydroxy-, methyl ester was determined to be 9 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Benzoic acid, 4-hydroxy-, methyl ester is considered to be non-accumulative in aquatic organisms.

On the basis of above results for target chemical Methyl Isonicotinate (CAS no. 2459 -09 -8) (from EPI suite, chemspider and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substance Methyl Isonicotinate (CAS no. 2459 -09 -8) ranges from 2.56-3.52 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Methyl Isonicotinate is not expected to bioaccumulate in the food chain.