Registration Dossier
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EC number: 947-582-0 | CAS number: -
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
No experimental results are available and not required for the tonnage band of the registered UVCB substance.
QSAR calculation (BCFBAF v3.01; EPIWIN), BCF 70.8 L/kg ww
Key value for chemical safety assessment
- BCF (aquatic species):
- 70.8 L/kg ww
Additional information
The barium sulfonate target substance (Benzene, mono-C10-13-alkyl derivs., distn. residues, sulfonated, barium salts) has a weighted mean partition coefficient (logPow) of 4.76 calculated based on the experimentally determined range of -3.8 - 5.2 (Brown and Van Hoven, 2018) and an overall regression-based predicted Bioconcentration Factor (BCF) of 70.8 L/kg (Chemservice S.A., 2018a).
The prediction of the BCF was performed with the computer program BCFBAF v3.01 (EPIWIN software) by US-EPA (Chemservice S.A., 2018a). Also the whole body primary biotransformation rate estimation for fish was calculated with a normalized bio half-life of 10 g fish at 15 °C. With this result it is possible to predict the apparent metabolism half-life in fish for three different trophic levels (lower, mid and upper). In general, the bioconcentration factor of a substance describes the accumulation potential of a substance dissolved in water by an aquatic organism. BCFBAF v3.01 calculates also the BAF (Bioaccumulation factor) of the chemical, which is defined as the steady-state (equilibrium) ratio of the substance concentration in an organism to the concentration in the surrounding medium. However, this value is not taken into account for the risk assessment and is not relevant for a registration under REACH Regulation (EC) 1907/2006. Using the regression-based estimate (traditional method) of the computer program BCFBAF from US-EPA a Bioconcentration Factor (BCF) of 70.8 L/kg wet-wt was calculated for the barium sulfonate test substance. Using the Arnot-Gobas method, which is based on mechanistic first principles, an aquatic BAF of 2.3 or 201 L/kg wet-wt is the result. The whole body primary biotransformation rate estimate for fish results in a half-life of 0.494 (corresponding to ca. 11 hours) for the weighted Mean LogKow value of 4.76. For these predictions, the bio half-life is normalized to 10 g fish at 15 °C.
The corresponding rate constant (kM) for the representative structure is 1.403/day. This is taken into account to predict the apparent metabolism half-life in fish. With the Arnot-Gobas method (incl. biotransformation rate estimates) it is possible to differentiate between three trophic levels. For the lower trophic level the BCF results in 288.6, for a mid trophic level the result is 266.5 L/kg wet-wt and for the higher trophic level 201.2 L/kg wet-wt for the weighted Mean LogKow values of 4.76, calculated based on the experimentally determined partition coefficient range (logPow = -3.8 -- 5.2).
For large lipophilic molecules (as the target UVCB substance), the molecular weight can be potential candidate for use as cut-off trigger for B/vB compounds, since substances with a molecular weight >600 revealed decrease in BCF values (BCF < 1000, hence below the REACH trigger values for B/vB). For details, refer to p. 31 of Fraunhofer Report FKZ36001043 (Literature study: Effects of molecular size and lipid solubility on bioaccumulation potential; Fraunhofer Institut Molekularbiologie und Angewandte Oekologie, Schmallenberg, Germany, February 2007).
Furthermore, it has been hypothesized by different authors in publications that a high logPow is more an effect of solubility than lipophilicity of the substance.
As conclusion it can be stated, that a strong bioaccumulation in aquatic organisms is unlikely and not expected. An experimental investigation of the bioaccumulation potential is not required for substances in the tonnage band 10-100 tpa and additionally scientifically unjustifiable. The barium sulfonate test substance does not fulfil the bioaccumulation criterion (B) as the bioconcentration factor in aquatic species is lower than 2000.
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