Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 235-424-7 | CAS number: 12224-98-5
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- 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:
- Estimated data generated using the EPI Suite model developed by the USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modelling database
- Principles of method if other than guideline:
- Prediction done using BCFBAF Program (v3.00) model
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate
- Molecular formula : C28H31N2O3.xUnspecified
- Molecular weight: 443.5639 g/mol
- Smiles notation: CCNc1cc2c(cc1C)c(c3cc(c(cc3[o+]2)NCC)C)c4ccccc4C(=O)OCC
- 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: Solid - Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- not specified
- 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:
- From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is 8131 L/kg wet-wt which exceed the bioconcentration threshold of 2000.Thus it is concluded that test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is expected to bio accumulate in aquatic environment.
- Executive summary:
From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is 8131 L/kg wet-wt which exceed the bioconcentration threshold of 2000.Thus it is concluded that test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is expected to bio accumulate in aquatic environment.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : CCNc1cc2c(cc1C)c(c3cc(c(cc3o2)NCC)C)c4ccccc4C(=O)OCC
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
From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is 8131 L/kg wet-wt which exceed the bioconcentration threshold of 2000.Thus it is concluded that test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is expected to bio accumulate in aquatic environment.
Key value for chemical safety assessment
- BCF (aquatic species):
- 8 131 L/kg ww
Additional information
From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is 8131 L/kg wet-wt which exceed the bioconcentration threshold of 2000.Thus it is concluded that test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate is expected to bio accumulate in aquatic environment.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
