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Environmental fate & pathways

Adsorption / desorption

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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:
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: Acid fuchsin
- IUPAC name: 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate
- Molecular formula: C20H20N2O9S3
- Molecular weight: 585.5443 g/mole
- Smiles : C1(S(=O)(=O)O)=C\C(=C(\c2cc(S(=O)(=O)[O-])c(c(c2)C)N)c2cc(S(=O)(=O)[O-])c(cc2)N)C=CC1=N.[Na+].[Na+]
- Inchl: 1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29 ;;/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b19-11+,21-14?;;
- Substance type: Organic
- Physical state: Solid crystalline powder (Olive to dark olive-green)
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
703 900 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 5.8475 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : Cc1cc(cc(c1N)S(O([Na]))(=O)=O)C(=C2C=CC(=N)C(=C2)S(O([Na]))(=O)=O)c3c

cc(N)c(c3)S(O)(=O)=O

CHEM : Benzenesulfonic acid, 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-su

Koc may be sensitive to pH!

MOL FOR: C20 H17 N3 O9 S3 Na2

MOL WT : 585.53

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

NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 15.908

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.8925

Fragment Correction(s):

2 Nitrogen to non-fused aromatic ring ... : -1.0450

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

Corrected Log Koc .................................. : 5.8475

Estimated Koc: 7.039e+005 L/kg <===========

Conclusions:
The soil adsorption coefficient i.e Koc value of 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate was estimated to be 703900.0 L/kg (log Koc=5.8475) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate has a very strong sorption to soil and sediment and therefore can easily migrate 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 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate (CAS No. 3244-88-0). The soil adsorption coefficient i.e Koc value of 2-Propen-1-yl butanoate was estimated to be 703900.0 L/kg (log Koc=5.8475) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate has avery strong sorption to soil and sediment and therefore can easily migrate 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 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate (CAS No. 3244-88-0). The soil adsorption coefficient i.e Koc value of 2-Propen-1-yl butanoate was estimated to be 703900.0 L/kg (log Koc=5.8475) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate has avery strongsorption to soil and sediment and therefore can easily migrate to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
703 900

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 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate (CAS No. 3244-88-0). The soil adsorption coefficient i.e Koc value of 2-Propen-1-yl butanoate was estimated to be 703900.0 L/kg (log Koc=5.8475) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-amino-5-[(4-amino-3-sulfonatophenyl)(3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate has avery strongsorption to soil and sediment and therefore can easily migrate to ground water.

[LogKoc: 5.8475]