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Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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 modeling database Estimation Programs Interface Suite developed by USEPA.
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: estimation
Media:
soil
Specific details on test material used for the study:
- Name of test material : Sodium tris (1, 2-naphthoquinone 1-oximato-O, O’) ferrate (1- )
- Molecular formula : C30H18FeN3O6.Na
- Molecular weight : 595.3222 g/mol
- Smiles notation : [Na+].[Fe+2].[O-]\N=C\1/C(=O)C=Cc2ccccc12.[O-]\N=C\3/C(=O)C=Cc4ccccc34.[O-]\N=C\5/C(=O)C=Cc6ccccc56
- InChl : HWLCXJRHGUPXJZ-ZHJLFMMCSA-K
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
87 600 L/kg
Temp.:
25 °C
Remarks on result:
other: log Koc = 4.942, Estimated via MCI method
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) was estimated using EPI suite KOCWIN Program (v2.00) program as 87600 L/kg (log Koc is 4.942) at 25 deg.C. This Koc value indicates that the substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) has a very strong sorption to soil and sediment, negligible migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) was estimated using EPI suite KOCWIN Program (v2.00) program as 87600 L/kg (log Koc is 4.942) at 25 deg.C. This Koc value indicates that the substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) has a very strong sorption to soil and sediment, negligible migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) was estimated using EPI suite KOCWIN Program (v2.00) program as 87600 L/kg (log Koc is 4.942) at 25 deg.C. This Koc value indicates that the substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) has a very strong sorption to soil and sediment, negligible migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
87 600

Additional information

Predicted data for the target compound Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No. 16143-80-9) and supporting study for its structurally and functionally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemicalSodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-)(CAS No. 16143-80-9). The soil adsorption coefficient i.e Koc value ofSodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-)was estimated to be 87600 L/kg (log Koc = 4.942) by means of MCI method (at 25 deg C).

 

For the read across chemical Disodium 4,4'-bis[[6-anilino-4-[(2-hydroxyethyl)methylamino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate (CAS no. 13863-31-5) from authoritative database (HSDB and PubChem, 2017),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of chemical Disodium 4,4'-bis[[6 -anilino-4 -[(2 -hydroxyethyl)methylamino]-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance Disodium 4,4'-bis[[6 -anilino-4 -[(2 -hydroxyethyl)methylamino]-1,3,5 -triazin-2 -yl]amino]stilbene-2,2'-disulphonate was estimated to be 600000000 (Log Koc = 8.778).

 

On the basis of above overall results for target chemicalSodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-)(from EPI suite,2017) and for its read acros substance (from authoritative database HSDB and PubChem, 2017), it can be concluded that the Koc value of test substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) was estimated to be 87600 L/kgindicating that the test chemical Sodium tris(1,2 -naphthoquinone 1 -oximato-O,O')ferrate(1 -) hasa very strong sorption tosoil and sediment and therefore have negligible migration potential to ground water.

[LogKoc: 4.942]