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EC number: 204-594-4 | CAS number: 123-04-6
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
Accumulation in organisms is possible.
Key value for chemical safety assessment
Additional information
No experimentally derived BCF is available for 3-(chloromethyl)heptane (CAS 123-04-6). The substance has an experimentally determined log Kow of 5.6 (BASF 2011; report no. 11L00227), which indicates a significant potential for bioaccumulation.
In a weight of evidence approach several QSAR models were used to derive the BCF for this substance.
Since bioaccumulation is also influenced by other factors than the log Kow, the CATALOGIC v5.11.2 BCF model takes other mitigating factors into consideration when deriving the BCF. According to the output, the most important mitigating factors are metabolism and molecular size leading to a reduction of the initial BCF of 13260 to a BCF of 3155.
The BCFBAF v3.01 model of EPI Suite v4.10 results in a BCF of 2300 (regression-based estimate). Taking into account the biotransformation half-life of 4.15 d (normalised to 10 g fish), a BCF of 1490 is estimated for the upper trophic level.
The VEGA BCF model (CAESAR; v2.1.8) predicts a BCF of 539, but the substance could be out of the applicability domain of the model.
The US EPA TEST package calculates the BCF on different sets of molecular descriptors. According to this strategy, the substance has a BCF of 207 using the Consensus Method based on 5 modelling results.
Regarding metabolism and degradation in general, the substance was degraded to 43% after 60 d in an OECD 310 biodegradation test (BASF SE, 2011; Report no. 27G0397/11G065). This result is supported by the QSAR model CATALOGIC v5.11.5TB OECD 301C v06.07, which predicts a degradation of 41% after 28 d. The model lists 37 probable metabolites. None of these have a log Kow of > 4, while only two have a log Kow of > 3 (log Kow = 3.2).
In conclusion, although accumulation of 3-(chloromethyl)heptane is possible (log Kow >4), however its metabolites are not expected to accumulate significantly in organisms (log Kow < 4, readily biodegradable).
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