Butane-1,2,3,4-tetracarboxylic 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 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( IUPAC): butane-1,2,3,4-tetracarboxylic acid- Name of test material (as cited in study report): 1,2,3,4­Butanetetracarboxylic acid, meso­-Molecular formula: C8H10O8-Molecular weight: 234.159 g/mol-Smilies notation: OC(=O)C[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O-InChI: 1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t3-,4+- Substance type: Organic- Physical state: white powder

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 : OC(=O)CC(C(CC(=O)O)C(=O)O)C(=O)O

CHEM  :

MOL FOR: C8 H10 O8

MOL WT : 234.16

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0413 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.896 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -1.41

 

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 BCF value of test chemical butane-1,2,3,4-tetracarboxylic acid estimated by EPI suite is 3.162 L/ kg.

Executive summary:

The BCF value of test chemical butane-1,2,3,4-tetracarboxylic acid (CAS no. 1703 -58 -8) estimated by EPI suite v. 4.11 by BCFBAF Program (v3.01) is 3.162 L/ kg. This value is far less than 2000 criteria so it is concluded that this test chemical in non bioaccumulative.

Description of key information

The BCF value of test chemical butane-1,2,3,4-tetracarboxylic acid ( CAS no. 1703 -58 -8) estimated by EPI suite v. 4.11 by BCFBAF Program (v3.01) is 3.162 L/ kg. This value is far less than 2000 criteria so it is concluded that this test chemical in non bioaccumulative.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Various predicted data for target chemical Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) and supporting weight of evidence studies for its read across substances were revied for bioaccumulation endpoints which are summerized as below.

In a prediction done using EPI suite v. 4.11 by BCFBAF Program (v3.01) BCF value of test chemical Butane-1,2,3,4-tetracarboxylic acid (CAS no. 1703 -58 -8) estimated is 3.162 L/ kg. This value is far less than 2000 criteria so it is concluded that this test chemical in non bioaccumulative.

In another prediction done using Bio-concentration Factor (v12.1.0.50374) module ( ACD Advanced chemistry development) I-lab predictive module, 2017 Bio-concentration Factor (BCF) over the entire pH scale of the test chemical Butane-1,2,3,4 -tetracarboxylic acid was estimated to be 1 dimensionless.

Another predicted data was estimated from Sci Finder database ( American chemical society ( ACS), 2017) the bio concentration factor ( BCF) for target chemical Butane-1,2,3,4 -tetracarboxylic acid ( CAS no.1703 -58 -8) was predicted to be 1 dimensionless at pH range 1 -10 at temperature 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 Butane-1,2,3,4 -tetracarboxylic acid was estimated to be 2.63 dimensionless . The predicted BCF result based on the 5 OECD principles.

Using Chemspider-ACD/Phychem suite prediction model the bioconcentration factor (BCF) for target chemical Butane-1,2,3,4 -tetracarboxylic acid ( CAS no. 1703 -58 -8) was estimated to be 1 at pH 5.5 and 7.4 at temperature 25 deg. C. Based on the BCF at two different pH it is concluded that the test chemical Butane-1,2,3,4 -tetracarboxylic acid is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

In a supporting weight of evidence study from authoritative database (J check, 2017) for read across chemical 1, 2 -cyclodicarboxylic acid, 4 methyl- ( CAS no. 57567 -84 -7)

Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of substance 1, 2-Cyclohexanedicarboxylic acid, 4-methyl- (CAS no 57567-84-7) on test organism Cyprinus carpio.Nominal concentrations used in the study as - 1st Concentration area: 500 µg/L, 2nd Concentration area : 50 µg/L and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) > 500 mg/L.Thus according to static Fish Test the BCF value for test substance 1,2-Cyclohexanedicarboxylic acid, 4-methyl- (CAS no. 57567-84-7) was observed to be <0.2 L/kg at dose concentration 500 µg/L and <2.4 L/kg at dose concentration 50 µg/L on test organism Cyprinus carpio during 6 weeks period.These BCF values are far less than 2000 and indicate that the substance 1, 2-Cyclohexanedicarboxylic acid, 4-methyl- (CAS no.57567-84-7) is not bioaccumulative in fish and food chain.

On the basis of above results for target chemical Butane 1, 2, 3,4 -tetracarboxylic acid (from EPI suite, ACD labs,SciFinder database, CompTox Chemistry Dashboard and ChemSpider,2017) and for its read across substance from authoritative database J check, it can be concluded that the BCF value of test substance Butane-1,2,3,4 -tetracraboxylic acid from 0.2 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Butane-1, 2, 3, 4- tetracarboxylic acid is not expected to bioaccumulate in the food chain.