Reaction mass of 4-isopropylidene-1-methylcyclohexene and 1-isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane and 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

Bioaccumulation: aquatic / sediment

Description of key information

The bioconcentration factor (BCF) was estimated from the extrapolated values obtained with QSAR models for the main relevant constituents and impurities of the substance.
BCF = 308 L/kg (geometric mean of three QSAR results for the main relevant constituents and impurities).

Key value for chemical safety assessment

BCF (aquatic species):

308 L/kg ww

Additional information

There are no experimental values for bioconcentration in fish of the multiconstituent substance itself. Estimated values were generated by QSAR methods for the main relevant constituents and impurities with a log Kow higher than 3.0. The calculation methods are the following: 1) BCFBAF v3.01 module of EPI Suite (v4.0) - Regression-based estimate 2) BCF-BAF v3.01 module of EPI Suite (v4.0) (including biotransformation) - Arnot-Gobas lower trophic level 3) A model described in Technical Guidance Risk Assessment (European Chemicals Bureau, 2003) - Part II, Chapter 3.8, equation (74) p. 126. The estimated BCF values fore each relevant constituent/impurity are (geometric mean of three estimated values): terpinolene monoconstituent, CAS No. 586 -62 -9, BCF = 639.3 L/kg; d-limonene, CAS No. 5989 -27 -5, BCF = 726.2 L/kg and l-limonene, CAS No. 5989 -54 -8, BCF = 726.2 L/kg. A unique value was calculated for each relevant constituent/impurity based on its weight contribution in the multiconstituent substance.

Compound	CAS No.	Formula	Weight contribution	BCF	Contribution
terpinolene	586-62-9	C10H16	0.30	639.3	191.79
d-limonene	5989-27-5	C10H16	0.08	726.2	58.096
l-limonene	5989-54-8	C10H16	0.08	726.2	58.096

The estimated fish BCF of terpinolene multiconstituent is 308 L/kg.