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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE
US EPA. 2016. Estimation Programs Interface Suite™ for Microsoft® Windows, v4.11. United States Environmental Protection Agency, Washington, DC, USA.

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[R]C(NCCN(CCO)CCC(O[Na])=O)=O / [R]C(NCCN(CCO)CCC(O)=O)=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attachment

For Log Kow 1.0  to  7.0  the derived QSAR estimation equation is:
Log BCF  =  0.6598 Log Kow  -  0.333  + Σ correction factors
 (n = 396, r2 = 0.792, Q2 = 0.78, std dev = 0.511, avg dev = 0.395)

5. APPLICABILITY DOMAIN
Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed; and that a compound has none of the fragments in the model’s fragment library.  In the latter case, predictions are based on molecular weight alone.  These points should be taken into consideration when interpreting model results.

Training Set (527 Compounds):
Molecular Weight:
 Minimum MW:  68.08  (Furan)
 Maximum MW:  991.80   Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6- bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
 Maximum MW:  959.17   Non-Ionic: (Benzene, 1,1 -oxybis[2,3,4,5,6-pentabromo-)
 Average MW:  244.00
Log Kow:
 Minimum LogKow:  -6.50   Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
 Minimum LogKow:  -1.37   Non-Ionic: (1,3,5-Triazine-2,4,6-triamine)
 Maximum LogKow:  11.26 (Benzenamine, ar-octyl-N-(octylphenyl)-)

6. ADEQUACY OF THE RESULT
The result is considered to be adequate for hazard assessment purposes.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Amphopropionates C12-18 is a UVCB substance containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, the EPIWIN calculation was conducted for the C8 and the C18 derivates. The bioconcentration factor (BCF) of the substance was calculated using EPIWIN v4.11, BCFBAF v3.01.
GLP compliance:
no
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: EPIWIN v4.11, BCFBAF v3.01
- Result based on measured log Pow of: 2.7 (C12) and 6.55 (C18)
Type:
BCF
Value:
70.79 L/kg
Remarks on result:
other: C8
Type:
BCF
Value:
70.79 L/kg
Remarks on result:
other: C18
Conclusions:
The bioconcentration factor (BCF) of Amphopropionates C12 -18 was calculated using EPIWIN v4.11, BCFBAF v3.01. The calculation yielded a BCF=70.79 L/kg (log BCF=1.850) based on measured log Kow.
Due to missing information about the applicability of the calculation model in respect to the substance under investigation the result and the conclusion thereof should be treated with care.

Description of key information

BCF=70.79 L/kg  (calculation EPIWIN v4.11, BCFBAF v3.01; RL4)

Key value for chemical safety assessment

BCF (aquatic species):
70.79 L/kg ww

Additional information

Amphopropionates C12-18 is a UVCB substance containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical and environmental fate properties for the mixture is not feasible. To get a hint on the physico-chemical and environmental fate data, the EPIWIN calculation was conducted for the C8 and the C18 derivatives. The bioconcentration factor (BCF) of the substance was calculated using EPIWIN v4.11, BCFBAF v3.01.

The calculation yielded a BCF=70.79 L/kg (log BCF=1.850) based on measured log Kow.