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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface Suite for Microsoft Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
BCFBAF (version 3.01)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
see justification QSAR (attached)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see justification QSAR (attached)

5. APPLICABILITY DOMAIN
see justification QSAR (attached)

6. ADEQUACY OF THE RESULT
see justification QSAR (attached)
Principles of method if other than guideline:
1. SOFTWARE
Estimation Programs Interface Suite for Microsoft Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)

BCFBAF (version 3.01)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

see justification QSAR (attached)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see justification QSAR (attached)

5. APPLICABILITY DOMAIN
see justification QSAR (attached)

6. ADEQUACY OF THE RESULT
see justification QSAR (attached)
GLP compliance:
no
Key result
Temp.:
25 °C
Type:
BCF
Value:
79.1
Basis:
whole body w.w.
Remarks on result:
other: weighted mean value for all components

Name of component

BCF

[l/kg wet-wt]

content-share

assumption:

C16/C18=1

Mol. weight

sum formula

SMILES

Mono-C18-glucoside (Source: danish qsar, EPI BCFBAF v3.01)

141

0,3505

432,65

C24 H48 O6

C1(OCCCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1

Mono-C16-glucoside (Source: danish qsar, EPI BCFBAF v3.01)

31,7

0,3505

404,59

C22 H44 O6

C1(OCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1

Di: C18-Diglucoside (Source: EPI BCFBAF v3.01)

34,26

0,085

594.79

C30 H58 O11

C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCCCC))C2(O))C2O)C1O

Di: C16-Diglucoside (Source: EPI BCFBAF v3.01)

182

0,085

566.94

C28 H54 O11

C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCC))C2(O))C2O)C1O

Tri: C16-Triglucoside (Source: EPI BCFBAF v3.01)

3,16

0,0295

728.88

C34 H64 O16

C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O

Tri: C18-Triglucoside (Source: EPI BCFBAF v3.01)

3,16

0,0295

756.93

C36 H68 O16

C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O

Weighted mean BCF

79,10

 

 

 

 

Conclusions:
For Glucose, reaction products with alcohols C16-18, the weighted mean BCF was estimated with Estimation Programs Interface Suite v4.11. US EPA, United States Environmental Protection Agency BCFBAF (v3.01). The highest BCF for one component is 182 for C16-Diglucoside. The weighted mean BCF for all components is 79.1.

Description of key information

For Glucose, reaction products with alcohols C16-18, the weighted mean BCF was estimated with Estimation Programs Interface Suite v4.11. US EPA, United States Environmental Protection Agency BCFBAF (v3.01). The highest BCF for one component is 182 for C16-Diglucoside. The weighted mean BCF for all components is 79.1.

Key value for chemical safety assessment

BCF (aquatic species):
182 dimensionless

Additional information