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Link to relevant study record(s)

Reference
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
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Fugacity Model by EPI Suite estimation database
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione
- Molecular formula: C26H30N2O2
- Molecular weight: 402.535 g/mol
- Smiles notation: O=C1c2c(c(NC3CCCCC3)ccc2)C(=O)c2cccc(NC3CCCCC3)c12
- InChl: 1S/C26H30N2O2/c29-25-20-14-8-16-22(28-18-11-5-2-6-12-18)24(20)26(30)19-13-7-15-21(23(19)25)27-17-9-3-1-4-10-17/h7-8,13-18,27-28H,1-6,9-12H2
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
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 model
EPI 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.
Compartment:
water
% Recovery:
8.61
Remarks on result:
other: Other details not known
Compartment:
sediment
% Recovery:
0.217
Remarks on result:
other: Other details not known
Key result
% Degr.:
50
Parameter:
other: Half-life in water
Sampling time:
60 d
Remarks on result:
other: Other details not known
Key result
% Degr.:
50
Parameter:
other: Half-life in sediment
Sampling time:
541.66 d
Remarks on result:
other: Other details not known
Key result
Compartment:
water
Half-life:
60 d
Type:
other: estimated data
Temp.:
25 °C
Remarks on result:
other: Other details not known
Key result
Compartment:
sediment
Half-life:
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

Mass Amount

(percent)

Half-Life (hr)

Emissions (kg/hr)

Water

8.61

1.44e+003

1000

Sediment

0.217

1.3e+004

0

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (percent)

Advection (percent)

Water

5.29e-022

358

744

11.9

24.8

Sediment

8.72e-022

1

0.375

0.0334

0.0125

Validity criteria fulfilled:
not specified
Conclusions:
Estimated half life of test chemical 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione 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 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6). If released in to the environment, 8.61% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione 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 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione 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 0.217%), indicates that 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione is not persistent in sediment.

Description of key information

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6). If released in to the environment, 8.61% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione 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 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione 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 0.217%), indicates that 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione is not persistent in sediment.

Key value for chemical safety assessment

Half-life in water:
60 d
at the temperature of:
25 °C
Half-life in sediment:
541.66 d
at the temperature of:
25 °C

Additional information

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6). If released in to the environment, 8.61% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione 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 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione 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 0.217%), indicates that 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione is not persistent in sediment.