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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
other: Prediction model
Title:
Adsorption by EPI (Estimation Programs Interface) Suite
Author:
Sustainability Support Service (Europe) AB - estimated
Year:
2016
Bibliographic source:
Estimation Programs Interface Suite™ United States Environmental Protection Agency, Washington, DC, USA. version 4.1

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
KOCWIN Program (v2.00)
GLP compliance:
no
Type of method:
other: estimation
Media:
soil

Test material

Constituent 1
Chemical structure
Reference substance name:
Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene-1-sulphonate
EC Number:
224-909-9
EC Name:
Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene-1-sulphonate
Cas Number:
4548-53-2
Molecular formula:
C18H16N2O7S2.2Na
IUPAC Name:
disodium 3-[(2,4-dimethyl-5-sulfonatophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonate
Constituent 2
Reference substance name:
FD & C Red No. 4
IUPAC Name:
FD & C Red No. 4
Details on test material:
- Name of test material (as cited in study report): FD&C Red No. 4- Molecular formula (if other than submission substance): C18-H14-N2-O7-S2.2NaC18-H16-N2-O7-S2.2Na- Molecular weight (if other than submission substance): 480.4276 g/mmol- Substance type: Organic- Physical state: No data available

Study design

Batch equilibrium or other method

Analytical monitoring:
not specified

Results and discussion

Adsorption coefficient
Type:
Koc
Value:
68 680
Temp.:
25 °C
Remarks on result:
other: Estimated via MCI method

Any other information on results incl. tables

First Order Molecular Connectivity Index ........... : 13.392

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.5810

Fragment Correction(s):

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

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

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

Corrected Log Koc .................................. : 4.8369

 

Estimated Koc: 6.868e+004 L/kg  <===========

Applicant's summary and conclusion

Conclusions:
The soil adsorption coefficient i.e Koc value of FD & C Red no 4 was estimated as 68680 L/kg by means of MCI method.
Executive summary:

The soil adsorption coefficient i.e Koc value of FD & C Red no 4 was estimated as 68680 L/kg by means of MCI method. This indicates that FD & C Red no. 4 will have a very strong tendency of sorption to soil and sediment and therefore have negligilble migration potential to groundwater.