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EC number: 263-793-4 | CAS number: 63022-06-0
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 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
- 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.
Reference
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 <===========
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]
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