Hydrogen [4-[4-(diethylamino)-5'-hydroxy-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, monosodium salt

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 the test chemical: Sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)-2,5-cyclohexadien-1-ylidene]methyl}-6-hydroxy-1,3-benzenedisulfonate- Common Name: Patent Blue V Sodium salt- Molecular Formula: C27H32N2O7S2.Na- Molecular Weight: 582.6709 g/mol- SMILES Notation: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+]- InChI: 1S/C27H32N2O7S2.Na/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;+1/p-1- 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

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of Sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)-2,5-cyclohexadien-1-ylidene]methyl}-6-hydroxy-1,3-benzenedisulfonate 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 Sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)-2,5-cyclohexadien-1-ylidene] methyl}-6-hydroxy-1,3-benzenedisulfonate is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical Sodium 4 -{[4 -(diethylamino)phenyl][4 -(diethyliminio)-2,5 -cyclohexadien-1 -ylidene]methyl}-6 -hydroxy-1,3 -benzenedisulfonate (CAS No. 20262 -76 -4). The bioconcentration factor (BCF) of Sodium 4 -{[4 -(diethylamino)phenyl][4 -(diethyliminio)-2,5 -cyclohexadien-1 -ylidene]methyl}-6 -hydroxy-1,3 -benzenedisulfonate 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 Sodium 4 -{[4 -(diethylamino)phenyl][4 -(diethyliminio)-2,5 -cyclohexadien-1 -ylidene] methyl}-6 -hydroxy-1,3 -benzene disulfonate is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical Sodium 4 -{[4 -(diethylamino)phenyl][4 -(diethyliminio)-2,5 -cyclohexadien-1 -ylidene]methyl}-6 -hydroxy-1,3 -benzenedisulfonate (CAS No. 20262 -76 -4). The bioconcentration factor (BCF) of Sodium 4 -{[4 -(diethylamino)phenyl][4 -(diethyliminio)-2,5 -cyclohexadien-1 -ylidene]methyl}-6 -hydroxy-1,3 -benzenedisulfonate 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 Sodium 4 -{[4 -(diethylamino)phenyl][4 -(diethyliminio)-2,5 -cyclohexadien-1 -ylidene] methyl}-6 -hydroxy-1,3 -benzene disulfonate 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

Predicted data for the target compoundSodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)-2,5-cyclohexadien-1-ylidene]methyl}-6-hydroxy-1,3-benzenedisulfonate(CAS No. 20262-76-4) and various supporting studies for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical Sodium 4 -{[4 -(diethylamino)phenyl][4 -(diethyliminio)-2,5 -cyclohexadien-1 -ylidene]methyl}-6 -hydroxy-1,3 -benzenedisulfonate (CAS No. 20262 -76 -4). The bioconcentration factor (BCF) of Sodium 4 -{[4 -(diethylamino)phenyl][4 -(diethyliminio)-2,5 -cyclohexadien-1 -ylidene]methyl}-6 -hydroxy-1,3 -benzenedisulfonate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the test item,the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.2 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was determined to be 11 dimensionless.

 

For the test chemical, bioaccumulation experiment was conducted on test organism Cyprinus carpio for 28 days for evaluating the bioconcentration factor (BCF value) of test chemical (J-CHECK, 2017). The study was performed according to OECD Guideline 305 (Bioconcentration: Flow-through Fish Test) and 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. Test chemical nominal conc. used for the study were1.69 mg/l and 0.169 mg/l, respectively. Analytical method involve the recovery ratio: Fish : 89.6 % - Limit of quantitation : Test water : 1st concentration area : 83 microg/L 2nd concentration area : 8.3 microg/L Fish: 940 ng/g.Range finding study involve the LC50(96h) > 200 mg/L on Rice fish (Oryzias latipes). Lipid content of the test organism Cyprinus carpio was determined to be 5.09% and 6% at the start and end of the exposure. The bioconcentration factor (BCF value) of test substance on Cyprinus carpio was determined to be≤ 0.57 L/Kg at a conc. of 1.69 mg/l and ≤ 5.3 L/Kg at a conc. of 0.169 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that test chemical is not expected to bioaccumulate in the food chain.

 

On the basis of above results for target chemical Sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)-2,5-cyclohexadien-1-ylidene]methyl}-6-hydroxy-1,3-benzenedisulfonate(from modelling database,2017), it can be concluded that the BCF value of test substance Sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)-2,5-cyclohexadien-1-ylidene]methyl}-6-hydroxy-1,3-benzenedisulfonate was estimated to be 3.162 L/kgwhich does not exceed the bioconcentration threshold of 2000, indicating that the chemical Sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)-2,5-cyclohexadien-1-ylidene]methyl}-6-hydroxy-1,3-benzenedisulfonate is not expected to bioaccumulate in the food chain.