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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:
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 the test chemical: Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt
- Molecular formula: C27H32N2O6S2.1/3Al
- Molecular weight: 1658.0277 g/mol
- Smiles Notation: CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+] (CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].[Al+3]
- InChI: 1S/3C27H32N2O6S2.Al/c3*1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34) 35;/h3*9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;;;+3/p-3
- Substance Type: Organic
- Physical State: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
5 522 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 6.7420 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : S(c1c(C(=C3C=CC(=N(H)(CC)CC)C=C3)c2ccc(N(CC)CC)cc2)ccc(S(=O)(=O)O)c1)

(=O)(=O)O

CHEM :

Koc may be sensitive to pH!

MOL WT : 546.70

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 17.438

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.6901

Fragment Correction(s):

1 Nitrogen to non-fused aromatic ring ... : -0.5225

2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255

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

Corrected Log Koc .................................. : 6.7421

Estimated Koc: 5.522e+006 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt was estimated to be 5522000 L/kg (log Koc=6.7420) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt 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 Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt (CAS No. 15876 -40 -1). The soil adsorption coefficient i.e Koc value of Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt was estimated to be 5522000 L/kg (log Koc=6.7420) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt 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 chemicalHydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt (CAS No. 15876 -40 -1). The soil adsorption coefficient i.e Koc value ofHydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium saltwas estimated to be 5522000 L/kg (log Koc=6.7420) by means of MCI method (at 25 deg C). This Koc value indicates that the substanceHydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salthas 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:
5 522 000

Additional information

Predicted data study for target chemical Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt

(CAS no. 15876-40-1) and experimental data for its read across chemical are summarized below for adsorption endpoint.

In a predicted data study the KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to estimate the soil adsorption coefficient i.e Koc value of test chemical Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt (CAS No. 15876-40-1). The soil adsorption coefficient i.e Koc value of test chemical Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt was estimated to be 5522000 L/kg (log Koc=6.7420) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Supporting experimental study was done from UERL Laboratory (2015) in this study the adsorption coefficient Koc in soil and in sewage sludge of read across chemical hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene] cyclohexa-2,5-dien-1-ylidene]diethylammonium, sodium salt (CAS No. 129-17-9) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were chosen according to estimated Kocrange of the test substance and generalized calibration graph was prepared. The reference substances were 4 chloroaniline, 4 methylaniline, N methylaniline, 2 Nitrophenol, Nitrobenzene, 4-Nitrobenzamide , N,N-dimethylbenzamide, N-methylbenzamide, Benzamide, phenanthrene having Koc value ranging from 1.239 to 4.09. TheLog Koc value was determined to be 3.628 ± 0.135 at 25°C.

On the basis of above mentioned both the studies it is concluded that the target substance Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

[LogKoc: 6.742]