Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

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

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)

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.

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.