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EC number: 201-719-4 | CAS number: 87-03-6
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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.
Reference
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 <===========
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]
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