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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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 model developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material (IUPAC name): aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate
- Molecular formula: C20H11AlN2O10S3
- Molecular weight: 562.491 g/mol
- Smiles notation: S(c1c2c(c(\N=N\c3c4c(cccc4)c(S(=O)(=O)[O-])cc3)c(cc2)O)cc(S(=O)(=O)[O-])c1)(=O)(=O)[O-].[Al+3]
- InChl: 1S/C20H14N2O10S3.Al/c23-17-7-5-14-15(9-11(33(24,25)26)10-19(14)35(30,31)32)20(17)22-21-16-6-8-18(34(27,28)29)13-4-2-1-3-12(13)16;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+3/p-3/b22-21+;
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
191 600 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 5.2823 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : S(c1c2c(c(N=Nc3c4c(cccc4)c(S(=O)(=O)O([Al]))cc3)c(cc2)O)cc(S(=O)(=O)O

)c1)(=O)(=O)O

CHEM :

Koc may be sensitive to pH!

MOL WT : 566.51

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 16.736

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.3245

Fragment Correction(s):

1 Azo (-N=N-) ......................... : -0.6475

1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000

1 Miscellaneous S(=O) group .......... : -1.2980

1 Aromatic Hydroxy (aromatic-OH) ....... : -0.0966

Corrected Log Koc .................................. : 5.2823

Estimated Koc: 1.916e+005 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate was estimated to be 191600 L/kg (log Koc=5.2823) by means of MCI method (at 25 deg C). This Koc value indicates that the substance aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-di hydronaphthalene-1,3- disulfonate has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Executive summary:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate (CAS No. 15876 -47 -8). The soil adsorption coefficient i.e Koc value of aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate was estimated to be 191600 L/kg (log Koc=5.2823) by means of MCI method (at 25 deg C). This Koc value indicates that the substance aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 - disulfonate has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Description of key information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate (CAS No. 15876 -47 -8). The soil adsorption coefficient i.e Koc value of aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate was estimated to be 191600 L/kg (log Koc=5.2823) by means of MCI method (at 25 deg C). This Koc value indicates that the substance aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 - disulfonate has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
191 600

Additional information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate (CAS No. 15876 -47 -8). The soil adsorption coefficient i.e Koc value of aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate was estimated to be 191600 L/kg (log Koc=5.2823) by means of MCI method (at 25 deg C). This Koc value indicates that the substance aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 - disulfonate has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

[LogKoc: 5.2823]