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EC number: 282-941-9 | CAS number: 84473-86-9
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:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by 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 : 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt
- Molecular formula : C20H4Br4Cl4O5.xAl
- Molecular weight : 2387.0295 g/mol
- Smiles notation : c1c2c(c(c(c1Br)O)Br)Oc3c(cc(c(c3Br)O)Br)C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-].c1c2c(c(c(c1Br)O)Br)Oc3c(cc(c(c3Br)O)Br)C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-].c1c2c(c(c(c1Br)O)Br)Oc3c(cc(c(c3Br)O)Br)C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)[O-].[Al+3]
- InChl: 1S/3C20H6Br4Cl4O5.Al/c3*21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;/h3*1-2,7,29-30H,(H,31,32);/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:
- 31 340 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 7.4961 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e. Koc value of test chemical 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt (CAS No. 84473-86-9) was estimated using EPI suite KOCWIN Program (v2.00) as 31340000 L/kg (log Koc= 7.7961) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt has very strong sorption to soil and therefore test chemical has negligible migration potential to ground water.
- Executive summary:
The Soil Adsorption Coefficient i.e. Koc value of test chemical 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt (CAS No. 84473-86-9) was estimated using EPI suite KOCWIN Program (v2.00) as 31340000 L/kg (log Koc= 7.7961) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt has very strong sorption to soil and therefore test chemical has negligible migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : c1c2c(c(c(c1Br)O)Br)Oc3c(cc(c(c3Br)O)Br)C24c5c(c(c(c(c5CL)CL)CL)CL)C(
=O)O4
CHEM :
MOL FOR: C20 H4 Br4 CL4 O5
MOL WT : 785.68
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 15.428
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.6425
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
* Poly-Chlorinated Aromatic ............. : 0.3438
2 Aromatic Hydroxy (aromatic-OH) ....... : -0.1932
Corrected Log Koc .................................. : 7.4961
Estimated Koc: 3.134e+007 L/kg <===========
Description of key information
The Soil Adsorption Coefficient i.e. Koc value of test chemical 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt (CAS No. 84473-86-9) was estimated using EPI suite KOCWIN Program (v2.00) as 31340000 L/kg (log Koc= 7.7961) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt has very strong sorption to soil and therefore test chemical has negligible migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 31 340 000
Additional information
Results of predicted data for target chemical 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt (CAS No. 84473-86-9) and experimental data for its structurally similar read across chemical are summarized below.
In the first study the Soil Adsorption Coefficient i.e. Koc value of test chemical 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt (CAS No. 84473-86-9) was estimated using Estimation Program Interface (EPI suite, 2017) KOCWIN Program (v2.00) as 31340000 L/kg (log Koc= 7.7961) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt has very strong sorption to soil and therefore test chemical has negligible migration potential to ground water.
Another study was done from Screening Assessment for the Challenge, Environment Canada- Health Canada; November 2008 in this study the Screening Assessment for structurally similar read across chemical 2-(3,6-dihydroxy-2,4,5,7-tetrabromoxanthen-9-yl)-benzoic acid (D&C Red No. 21) the Organic carbon-water partition coefficient i.e., adsorption coefficient (Log Koc) by PCKOCWIN 2000 model was estimated to be 4.276. This log Koc value indicate that the read across chemical 2-(3,6-dihydroxy-2,4,5,7-tetrabromoxanthen-9-yl)-benzoic acid (D&C Red No. 21) has strong sorption to soil and sediment and therefore has negligible to slow migration potential to ground water.
On the Basis of both the studies mentioned above it is concluded that target chemical 3,4,5,6-tetrachloro-2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-9-yl)benzoic acid, aluminium salt (CAS No. 84473-86-9) has strong to very strong sorption to soil and has negligible migration potential to ground water.
[LogKoc: 7.7961]
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