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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: 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid
- Molecular formula: C20H15NO8S2
- Molecular weight: 461.47 g/mol
- Smiles notation: O=S(=O)(O)c1cc(O)c2c(cc(Nc3ccc4c(cc(S(=O)(=O)O)cc4O)c3)cc2)c1
- InChl: 1S/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
832 800 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 5.9205 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=S(=O)(O)c(cc(O)c(c1cc(Nc(ccc(c2cc(S(=O)(=O)O)c3)c3O)c2)c4)c4)c1

CHEM : 2-Naphthalenesulfonic acid, 7,7'-iminobis 4-hydroxy-

MOL FOR: C20 H15 N1 O8 S2

Koc may be sensitive to pH!

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 14.414

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.1137

Fragment Correction(s):

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

2 Aromatic Hydroxy (aromatic-OH) ....... : -0.1932

Corrected Log Koc .................................. : 5.9205

Estimated Koc: 8.328e+005 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid was estimated to be 832800 L/kg (log Koc=5.9205) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid 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 4 -hydroxy-7 -[(5 -hydroxy-7 -sulfonaphthalen-2 -yl)amino]naphthalene-2-sulfonic acid (CAS No. 87 -03 -6). The soil adsorption coefficient i.e Koc value of 4 -hydroxy-7 -[(5 -hydroxy-7 -sulfonaphthalen-2 -yl)amino]naphthalene-2 -sulfonic acid was estimated to be 832800 L/kg (log Koc=5.9205)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid 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 4 -hydroxy-7 -[(5 -hydroxy-7 -sulfonaphthalen-2 -yl)amino]naphthalene-2-sulfonic acid (CAS No. 87 -03 -6). The soil adsorption coefficient i.e Koc value of 4 -hydroxy-7 -[(5 -hydroxy-7 -sulfonaphthalen-2 -yl)amino]naphthalene-2 -sulfonic acid was estimated to be 832800 L/kg (log Koc=5.9205)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid 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:
832 800

Additional information

Various predicted data for the target compound 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No. 87-03-6) 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 chemical 4 -hydroxy-7 -[(5 -hydroxy-7 -sulfonaphthalen-2 -yl)amino]naphthalene-2-sulfonic acid (CAS No. 87 -03 -6). The soil adsorption coefficient i.e Koc value of 4 -hydroxy-7 -[(5 -hydroxy-7 -sulfonaphthalen-2 -yl)amino]naphthalene-2 -sulfonic acid was estimated to be (log Koc=5.9205)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test substance 4 -hydroxy-7 -[(5 -hydroxy-7 -sulfonaphthalen-2 -yl)amino] naphthalene-2 -sulfonic acid was estimated to be 17000 L/kg (log Koc = 4.23).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

On the basis of above overall results for target chemical 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (from EPI suiteand CompTox Chemistry Dashboard, 2017), it can be concluded that the Koc value of test substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid ranges from 17000 – 832800 L/kg indicating that the test chemical 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid has a strong to very strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

[LogKoc: 5.9205]