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EC number: 263-793-4 | CAS number: 63022-06-0
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species, other
- 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 BCFBAF (v3.01) model
- GLP compliance:
- not specified
- 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
- Vehicle:
- not specified
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: estimation
- Water / sediment media type:
- natural water: freshwater
- Test temperature:
- 25 deg.C
- Reference substance (positive control):
- not specified
- Key result
- Temp.:
- 25 °C
- Type:
- BCF
- Value:
- 8 131 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No. 63022-06-0) is 8131 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate is bioaccumulative in food chain.
- Executive summary:
Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No. 63022-06-0) is 8131 L/kg wet-wt at 25 deg. c which exceeds the bioconcentration threshold of 2000. Therefore it is concluded that test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate is bioaccumulative in food chain.
Reference
BCFBAF Program (v3.01) 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
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 3.91 (BCF = 8.13e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.171 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.07 (BAF = 11.8 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 7.44
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 3.910 (BCF = 8131 L/kg wet-wt)
Description of key information
Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No. 63022-06-0) is 8131 L/kg wet-wt at 25 deg. c which exceeds the bioconcentration threshold of 2000. Therefore it is concluded that test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate is bioaccumulative in food chain.
Key value for chemical safety assessment
- BCF (aquatic species):
- 8 131 L/kg ww
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 bioaccumulation end points which are summarized as below.
Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No. 63022-06-0) is 8131 L/kg wet-wt at 25 deg. c which exceeds the bioconcentration threshold of 2000. Therefore it is concluded that test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate is bioaccumulative in food chain.
In supporting study the Bioconcentration factor (BCF) for test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS No:63022-06-0) was predicted in aquatic organisms by Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry, 2017 at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate at pH 5.5 was estimated to be 830.70 dimensionless and pH 7.4 estimated to be 4068.51 dimensionless. Based on BCF value at pH 7.4 test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate is considered as bioaccumulative in aquatic organisms.
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 BCF value of test substance Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate ranges from 4068.51 to 8131 which exceeds the bioconcentration threshold of 2000, indicating that the chemical is expected to bioaccumulate in the food chain.
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