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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:
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: 6-Methoxy-2-naphthaldehyde
- Molecular formula: C12H10O2
- Molecular weight: 186.209 g/mol
- Smiles notation: COc1ccc2cc(ccc2c1)C=O
- InChl: 1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3
- 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:
42.14 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c12cc(C(=O))ccc1cc(OC)cc2

CHEM :

MOL FOR: C12 H10 O2

MOL WT : 186.21

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

Summary Results:

Log BCF (regression-based estimate): 1.62 (BCF = 42.1 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.56 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.93 (BAF = 85.8 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.97

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 1.625 (BCF = 42.14 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 6-Methoxy-2-naphthaldehyde was estimated to be 42.14 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 6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6). The bioconcentration factor (BCF) of 6-Methoxy-2-naphthaldehyde was estimated to be 42.14 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 6-Methoxy-2-naphthaldehyde 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 6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6). The bioconcentration factor (BCF) of 6-Methoxy-2-naphthaldehyde was estimated to be 42.14 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 6-Methoxy-2-naphthaldehyde is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
42.14 L/kg ww

Additional information

Various predicted data for the target compound 6-Methoxy-2-naphthaldehyde(CAS No. 3453-33-6) and supporting weight of evidence study for its read across substance 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 6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6). The bioconcentration factor (BCF) of 6-Methoxy-2-naphthaldehyde was estimated to be 42.14 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF over the entire pH scale (pH 1 -14) of the test substance 6-Methoxy-2-naphthaldehyde (CAS no. 3453 -33 -6) was estimated to be 77.2.

 

Bioconcentration Factor (BCF) of test chemical 6-Methoxy-2-naphthaldehyde (CAS no. 3453 -33 -6) was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 6-Methoxy-2-naphthaldehyde was estimated to be 93.69 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6). The bioconcentration factor (BCF) of 6-Methoxy-2-naphthaldehyde was estimated to be 58.7 (at 25 deg C).

 

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 6-Methoxy-2-naphthaldehyde was estimated to be 19.9 dimensionless. The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 6-Methoxy-2-naphthaldehyde is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1-butoxypropan-2-ol (CAS no. 121-33-5), bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 1-butoxypropan-2-ol. The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.37 and a regression equation. The estimated BCF (bioaccumulation factor) value of 1-butoxypropan-2-ol in fish was determined to be 3 dimensionless.

 

For theread across substance1-methoxynaphthalene (CAS no. 2216-09-5) from authoritative database (J-CHECK, 2017), bioaccumulation experiment was conducted on test organism Cyprinus carpio for 8 weeks for evaluating the bioconcentration factor (BCF value) of substance 1-methoxynaphthalene. The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Details on analytical methods involve the recovery ratio: Test water: 1st concentration area : 88.9%, 2nd concentration area : 92.1%, Fish : 81.6%, - Limit of detection: Fish: 0.003 ppm. Tween 80 was used as a vehicle. Test chemical nominal conc. used for the study were 0.02 mg/l and 0.002 mg/l, respectively. Range finding study involve the TLm(48 hr) 9.5 mg/l (w/v) on Rice fish (Oryzias latipes). Lipid content of the test organism was determined to be 5.4%.The bioconcentration factor (BCF value) of substance 1-methoxynaphthalene on Cyprinus carpio was determined to be 130 and 259 L/Kg at a conc. of 0.02 mg/l and 106 and 221 L/Kg at a conc. of 0.002 mg/l, respectively.

 

On the basis of above results for target chemical6-Methoxy-2-naphthaldehyde(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database J-CHECK and HSDB, 2017), it can be concluded that the BCF value of test substance6-Methoxy-2-naphthaldehyderanges from 19.9 – 93.69 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical6-Methoxy-2-naphthaldehydeis not expected to bioaccumulate in the food chain.