Barium 3-hydroxy-4-[(4-methyl-2-sulphonatophenyl)azo]-2-naphthoate

Biodegradation in water and sediment: simulation tests

Administrative data

Endpoint:

biodegradation in water: sediment simulation testing

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Data is from computational model developed by USEPA

Data source

Reference

Reference Type:

other: Prediction model

Title:

Bio-degradation in water and sediment by EPI (Estimation Programs Interface) Suite

Author:

Sustainability Support Service (Europe) AB - estimated

Year:

2017

Bibliographic source:

Estimation Programs Interface Suite™ United States Environmental Protection Agency, Washington, DC, USA. version 4.1

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Fugacity Model by EPI Suite estimation database

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

Barium 3-hydroxy-4-[(4-methyl-2-sulphonatophenyl)azo]-2-naphthoate

EC Number:

241-806-4

EC Name:

Barium 3-hydroxy-4-[(4-methyl-2-sulphonatophenyl)azo]-2-naphthoate

Cas Number:

17852-98-1

Molecular formula:

C18H14N2O6S.Ba

IUPAC Name:

barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate

Test material form:

solid: particulate/powder

Details on test material:

- Name of test material: barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate- Molecular formula: C18H14N2O6S.Ba- Molecular weight: 521.697 g/mol- Smiles notation: [Ba+2].c1c(c(c(c2ccccc12)\N=N\c1c(cc(cc1)C)S(=O)(=O)[O-])O)C(=O)[O-]- InChl: 1S/C18H14N2O6S.Ba/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-19+;- Substance type: Organic- Physical State: Solid

Specific details on test material used for the study:

- Name of test material: barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate- Molecular formula: C18H14N2O6S.Ba- Molecular weight: 521.697 g/mol- Smiles notation: [Ba+2].c1c(c(c(c2ccccc12)\N=N\c1c(cc(cc1)C)S(=O)(=O)[O-])O)C(=O)[O-]- InChl: 1S/C18H14N2O6S.Ba/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-19+;- Substance type: Organic

Radiolabelling:

not specified

Study design

Oxygen conditions:

other: estimation

Inoculum or test system:

not specified

Parameter followed for biodegradation estimation:

test mat. analysis

Details on study design:

Level III Fugacity modelEPI Suite contains a Level III fugacity model. In general, fugacity models predict the partitioning of an organic compound in an evaluative environment. A Level III model assumes steady-state but not equilibrium conditions. The Level III model in EPI Suite predicts partitioning between air, soil, sediment and water using a combination of default parameters and various input parameters that may be user defined or estimated by other programs within EPI Suite. The model environment consists of 4 main compartments: air, water sediment and soil. There are also sub-compartments such as an aerosol phase, suspended solids, and biota phase, within specific main compartments. A fixed temperature of 25ᵒC is assumed. Mass transport between the compartments via volatilization, diffusion, deposition and runoff are modeled. level III models is a steady state, non-equilibrium model. Steady state conditions mean that the change in concentration of a chemical in each compartment (i) with respect to time eventually approaches zero. The model does not assume that a common equilibrium (fugacity) exists between the phases, so if a chemical is emitted into one compartment it can partition to the other compartments. Loss of chemical occurs through two processes: reaction and advection. Reaction is the biotic or abiotic degradation of the chemical that is calculated using the user specified or model calculated half-lives of the chemical in each of the 4 main compartments. Advection processes are considered for the air, water and sediment compartments. Advection is the removal of chemical from a compartment through losses other than degradation (reaction). The rate of advection in a given compartment is determined by a flow rate (m3/hour), calculated by dividing the volume of the compartment by an advection time.

Results and discussion

Mean total recovery

Mean total recovery 1

Compartment:

water

% Recovery:

9.27

Remarks on result:

other: Other details not known

Mean total recovery 2

Compartment:

sediment

% Recovery:

0.858

Remarks on result:

other: Other details not known

% Degradation

% Degradation 1

Key result

% Degr.:

50

Parameter:

other: Half-life in water

Sampling time:

60 d

Remarks on result:

other: Other details not known

% Degradation 2

Key result

% Degr.:

50

Parameter:

other: Half-life in sediment

Sampling time:

541.66 d

Remarks on result:

other: Other details not known

Half-life of parent compound / 50% disappearance time (DT50)

Half-life of parent compound / 50% disappearance time (DT50) 1

Key result

Compartment:

water

DT50:

60 d

Type:

other: estimated data

Temp.:

25 °C

Remarks on result:

other: Other details not known

Half-life of parent compound / 50% disappearance time (DT50) 2

Key result

Compartment:

sediment

DT50:

541.66 d

Type:

other: estimated data

Temp.:

25 °C

Remarks on result:

other: Other details not known

Transformation products:

not specified

Evaporation of parent compound:

not specified

Volatile metabolites:

not specified

Residues:

not specified

Any other information on results incl. tables

	Mass Amount (percent)	Half-Life (hr)	Emissions (kg/hr)
Water	9.27	1.44e+003	1000
Sediment	0.858	1.3e+004	0

 

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (percent)	Advection (percent)
Water	1.3e-022	373	775	12.4	25.8
Sediment	1.76e-022	3.84	1.44	0.128	0.0478

Applicant's summary and conclusion

Validity criteria

Validity criteria fulfilled:

not specified

Conclusions:

Estimated half life of test chemical barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate in water was 60 days (1440 h) and in sediment estimated to be 541.66 days (13000 h).

Executive summary:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound barium 3 -hydroxy-4 -[(4 -methyl-2 -sulfonato phenyl)diazenyl]-2 -naphthoate (CAS No. 17852 -98 -1). If released in to the environment, 9.27% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of barium 3 -hydroxy-4 -[(4 -methyl-2 -sulfonato phenyl)diazenyl]-2 -naphthoate in sediment is estimated to be 541.66 days (13000  hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.858%), indicates that barium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate is not persistent in sediment.