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Adsorption / desorption

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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:
Data is from computational model developed by USEPA
Qualifier:
according to
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: C.I. pigment red 81:5
- IUPAC Name: Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate
- Molecular formula: C112H124MoN8O19Si
- Molecular weight: 2010.25066 g/mol
- Smiles Notation: c1(c2c3c(cc(c(c3)C)NCC)[o+]c3c2cc(c(NCC)c3)C)c(C(=O)OCC)cccc1
- InChI: 1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1
- Substance Type: Organic
- Physical State: Pink red coloured solid (Powder)
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
16 080 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 7.2062 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : c1(c2c4c(cc(c(c4)C)NCC)oc3c2cc(c(NCC)c3)C)c(C(=O)OCC)cccc1

CHEM  :

MOL FOR: C28 H31 N2 O3

MOL WT : 443.57

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 15.977

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.9287

Fragment Correction(s):

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

1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 7.2062

 

Estimated Koc: 1.608e+007 L/kg  <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No. 63022-06-0) was estimated using EPI suite KOCWIN Program (v2.00) as 16080000 L/kg (log Koc= 7.2062) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate has very strong sorption to soil and therefore have negligible migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No. 63022-06-0) was estimated using EPI suite KOCWIN Program (v2.00) as 16080000 L/kg (log Koc= 7.2062) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate has very strong sorption to soil and therefore have negligible migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No. 63022-06-0) was estimated using EPI suite KOCWIN Program (v2.00) as 16080000 L/kg (log Koc= 7.2062) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate has very strong sorption to soil and therefore have negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
16 080 000

Additional information

Results of two different predicted data for the target compound of Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No. 63022-06-0) were reviewed for the Adsorption end points which are summarized as below.

The Soil Adsorption Coefficient i.e. Koc value of test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No. 63022-06-0) was estimated using EPI suite KOCWIN Program (v2.00) as 16080000 L/kg (log Koc= 7.2062) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate has very strong sorption to soil and therefore have negligible migration potential to ground water.

Another supporting study was done by using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry, 2017 the soil adsorption co-efficient i.e., Koc value of test substance  Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS no. 63022-06-0) was estimated to be 1148.83 dimensionless (log Koc= 3.060) at pH 5.5 and 5626.57 dimensionless (log koc= 3.7502) at 7.4 and temperature 25 deg.C  Based on log koc value at  pH  7.4 indicates that the chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate has strong sorption to soil and sediments therefore negligible to slow migration potential to ground water.

On the basis of above results for target chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No. 63022-06-0) from EPI suite and Chemspider, 2017) it can be concluded that the log Koc value of test substance Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate ranges from 3.7502 to 7.2062 indicating that the chemical has very strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

[LogKoc: 7.2062]