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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
supporting 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
EPISuite v4.11

2. MODEL (incl. version number)
BSFBAF v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Predicted BCF values were determined for representative constituents of the substance. See attached QPRF for details of the constituents assessed.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QPRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
See attached QPRF.

Data source

Reference
Reference Type:
other: QSAR
Title:
BCFBAF v3.01
Author:
United States Environmental Protection Agency
Year:
2010
Bibliographic source:
Estimation Programs Interface (EPI) Suite, v4.11, developed by the US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC)

Materials and methods

Principles of method if other than guideline:
BCF values for individual constituents of the registered substance were calculated using the BCFBAF (v 3.01) QSAR model.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Reaction Products of C3 alcohols and C3 alkenes obtained as by-products from the manufacture of propan-2-ol by hydration of propylene
EC Number:
701-241-0
Molecular formula:
A complex and variable combination of hydrocarbons having carbon numbers predominantly in the C3, C6 & C9 chain length and oxygenated organic molecules, predominantly diisopropyl ether and hexanol (branched and linear). See diagram
IUPAC Name:
Reaction Products of C3 alcohols and C3 alkenes obtained as by-products from the manufacture of propan-2-ol by hydration of propylene

Results and discussion

Bioaccumulation factoropen allclose all
Value:
4.68 L/kg
Remarks on result:
other:
Remarks:
Diisopropylether, regression-based
Value:
4.435 L/kg
Remarks on result:
other:
Remarks:
Diisopropylether, Arnot-Gobas
Value:
3.16 L/kg
Remarks on result:
other:
Remarks:
1-Propanol, regression-based
Value:
1.083 L/kg
Remarks on result:
other:
Remarks:
1-Propanol, Arnot-Gobas
Value:
6.84 L/kg
Remarks on result:
other:
Remarks:
Propene, regression-based
Value:
7.19 L/kg
Remarks on result:
other:
Remarks:
Propene, Arnot-Gobas
Value:
3.16 L/kg
Remarks on result:
other:
Remarks:
2-Propanone, regression-based
Value:
0.955 L/kg
Remarks on result:
other:
Remarks:
2-Propanone, Arnot-Gobas
Value:
9.1 L/kg
Remarks on result:
other:
Remarks:
1-Isopropoxypropane, regression-based
Value:
10.6 L/kg
Remarks on result:
other:
Remarks:
1-Isopropoxypropane, Arnot-Gobas
Value:
3.16 L/kg
Remarks on result:
other:
Remarks:
2-Propanol, regression-based
Value:
1.013 L/kg
Remarks on result:
other:
Remarks:
2-Propanol, Arnot-Gobas
Value:
83.9 L/kg
Remarks on result:
other:
Remarks:
2,3-dimethylbutane, regression-based
Value:
279.7 L/kg
Remarks on result:
other:
Remarks:
2,3-dimethylbutane, Arnot-Gobas
Value:
61.4 L/kg
Remarks on result:
other:
Remarks:
2-methylpentane, regression-based
Value:
175.2 L/kg
Remarks on result:
other:
Remarks:
2-methylpentane, Arnot-Gobas
Value:
110 L/kg
Remarks on result:
other:
Remarks:
3-methylpentane, regression-based
Value:
420.9 L/kg
Remarks on result:
other:
Remarks:
3-methylpentane, Arnot-Gobas
Value:
86.4 L/kg
Remarks on result:
other:
Remarks:
Cyclohexane, regression-based
Value:
292.7 L/kg
Remarks on result:
other:
Remarks:
Cyclohexane, Arnot-Gobas
Value:
80.1 L/kg
Remarks on result:
other:
Remarks:
Hex-1-ene, regression-based
Value:
261.2 L/kg
Remarks on result:
other:
Remarks:
Hex-1-ene, Arnot-Gobas
Value:
5.93 L/kg
Remarks on result:
other:
Remarks:
4-methylpentan-2-ol, regression-based
Value:
5.967 L/kg
Remarks on result:
other:
Remarks:
4-methylpentan-2-ol, Arnot Gobas
Value:
6.63 L/kg
Remarks on result:
other:
Remarks:
2-ethylbutan-1-ol, regression-based
Value:
6.903 L/kg
Remarks on result:
other:
Remarks:
2-ethylbutan-1-ol, Arnot-Gobas
Value:
464 L/kg
Remarks on result:
other:
Remarks:
Nonene, regression-based
Value:
3 348 L/kg
Remarks on result:
other:
Remarks:
Nonene, Arnot-Gobas
Value:
105 L/kg
Remarks on result:
other:
Remarks:
Nonane, regression-based
Value:
17 740 L/kg
Remarks on result:
other:
Remarks:
Nonane, Arnot-Gobas
Value:
53.9 L/kg
Remarks on result:
other: 2-methyl-2-pentene, regression-based
Value:
144.2 L/kg
Remarks on result:
other: 2-methyl-2-pentene, Arnot-Gobas
Value:
53.9 L/kg
Remarks on result:
other: Trans 3-methyl-2-pentene, regression-based
Value:
144.2 L/kg
Remarks on result:
other: Trans 3-methyl-2-pentene, Arnot-Gobas
Value:
58.7 L/kg
Remarks on result:
other: 2,3-dimethyl-2-butene, regression-based
Value:
163.9 L/kg
Remarks on result:
other: 2,3-dimethyl-2-butene, Arnot-Gobas
Value:
60.7 L/kg
Remarks on result:
other: 2-methyl-1-pentene, regression-based
Value:
172.5 L/kg
Remarks on result:
other: 2-methyl-1-pentene, Arnot-Gobas
Value:
5.93 L/kg
Remarks on result:
other: 2,3-dimethyl-1-butanol, regression-based
Value:
5.967 L/kg
Remarks on result:
other: 2,3-dimethyl-1-butanol, Arnot-Gobas
Value:
6.63 L/kg
Remarks on result:
other: 2-methylpentanol, regression-based
Value:
6.903 L/kg
Remarks on result:
other: 2-methylpentanol, Arnot-Gobas
Value:
6.63 L/kg
Remarks on result:
other: 3-methylpentanol, regression-based
Value:
6.903 L/kg
Remarks on result:
other: 3-methylpentanol, Arnot-Gobas
Value:
515 L/kg
Remarks on result:
other: 2,4-dimethylheptane, regression-based
Value:
3 843 L/kg
Remarks on result:
other: 2,4-dimethylheptane, Arnot-Gobas
Value:
515 L/kg
Remarks on result:
other: 2,6-dimethylheptane, regression-based
Value:
3 843 L/kg
Remarks on result:
other: 2,6-dimethylheptane, Arnot-Gobas
Value:
388 L/kg
Remarks on result:
other: 1,3,5-trimethylcyclohexane, regression-based
Value:
2 621 L/kg
Remarks on result:
other: 1,3,5-trimethylcyclohexane, Arnot-Gobas
Value:
452 L/kg
Remarks on result:
other: 2,4-dimethyl-2-heptene, regression-based
Value:
3 231 L/kg
Remarks on result:
other: 2,4-dimethyl-2-heptene, Arnot-Gobas
Value:
452 L/kg
Remarks on result:
other: 2,6-dimethylheptene, regression-based
Value:
3 231 L/kg
Remarks on result:
other: 2,6-dimethylheptene, Arnot-Gobas
Value:
341 L/kg
Remarks on result:
other: 1,3,5-trimethylcyclohexene, regression-based
Value:
2 188 L/kg
Remarks on result:
other: 1,3,5-trimethylcyclohexene, Arnot-Gobas
Value:
570 L/kg
Remarks on result:
other: 2-methyl-1-octene, regression-based
Value:
4 388 L/kg
Remarks on result:
other: 2-methyl-1-octene, Arnot-Gobas

Applicant's summary and conclusion

Conclusions:
BCF values were determined for each representative constituent using both regression-based estimates and Arnot-Gobas (upper trophic) estimates and ranged from 0.9546 to 17740 L/kg. All predicted BCF values were below the bioaccumulation screening value of 2000 based on regression-based estimates and all except for C9 alkanes and alkenes were below 2000 based on Arnot-Gobas estimates.
Executive summary:

BCF values were predicted using the US EPA BCFBAF model (v 3.01). The molecular weight, log Kow and fragment descriptions for the test substance constituents fell within the range of the training set compounds for the QSAR utilised for most of the constituents assessed. The molecular weights of some of the constituents were lower than those included in the training set, but log Kow values and all functional groups were covered by the training set compounds and therefore the predictions are considered to be reliable.