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EC number: 293-927-7
CAS number: 91648-65-6
QSAR_BCFBAF v3.01_Bioconcentration factor (BCF) in fish_Regression based estimate (most relevant): 15.7 L/kg, Arnot-Gobas Method: 688.2 L/kg
reaction products with hydrogen peroxide and tert-nonanethiol (CAS 91648-65-6)
possesses a partition coefficient (logPow) of > 8 (logPow > 9.4, Fox,
2012), thus strong bioaccumulation in aquatic biota is not expected.
Only limited bioaccumulation is assumed for compounds with a logPow <
4.5 or > 6 (based on ECHA REACH Guidance R.11 PBT Assessment).
Concerning logPow exceeding 6, a gradual decrease of the
Bioconcentration Factor (BCF) is observed practically. Examples are
discussed in a literature study of the German Federal Environment Agency
(Umweltbundesamt (Ed.): Comparative analysis of estimated and measured
BCF data (OECD 305). Report No. (UBA-FB) 001435/E, ISSN: 1862-404,
Dessau, March 2011).
For confirmation, the bioconcentration
factor (BCF) of 1,3,4-Thiadiazolidine-2,5-dithione, reaction products
with hydrogen peroxide and tert-nonanethiol was determined by the
computer program BCFBAF v3.01 (EPIWIN software) by US-EPA (Chemservice
S.A., 2013). In general, the bioconcentration factor describes the
accumulation potential of a substance dissolved in water. 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
Using the regression-based estimate
(traditional method) a Bioconcentration Factor (BCF) of 15.7 L/kg wet-wt
was calculated for the substance 1,3,4-Thiadiazolidine-2,5-dithione,
reaction products with hydrogen peroxide and tert-nonanethiol. Using the
Arnot-Gobas method, which is based on mechanistic first principles, an
aquatic BCF of 688.2 L/kg wet-wt is the result.
The whole body primary biotransformation
rate estimate for fish results in a half-life of 16.7 days, whereby the
bio half-life is normalized to 10 g fish at 15 °C. The rate constant
(kM) for 10 g fish is 0.04/day. This is taken into account to predict
the apparent metabolism half-life in fish of the substance. With the
Arnot-Gobas method it is possible to differentiate between three trophic
levels. For the lower trophic level the BCF results in 46.77 L/kg
wet-wt, for a mid trophic level the result is 42.45 L/kg wet-wt and for
the higher trophic level 30.96 L/kg wet-wt.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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