4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using BCFBAF (v3.01) model

GLP compliance:

no

Radiolabelling:

no

Vehicle:

no

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

flow-through

Water / sediment media type:

natural water: freshwater

Test temperature:

25°C

Reference substance (positive control):

no

Key result

Temp.:

25 °C

Type:

BCF

Value:

352.7 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : CN(C)c1ccc(C(O)(c3ccc(NC)cc3)c2ccc(N(C)C)cc2)cc1

CHEM :

MOL FOR: C24 H29 N3 O1

MOL WT : 375.52

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 2.55 (BCF = 353 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.672 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.41 (BAF = 255 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.37

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 2.547 (BCF = 352.7 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of test chemical was estimated to be 352.7 L/kg whole body w.w (at 25°C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 352.7 L/kg whole body w.w (at 25°C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 352.7 L/kg whole body w.w (at 25°C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

352.7 L/kg ww

Additional information

Various predicted data for the target chemical andsupporting weight of evidence studies of its read across chemicalswere reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using BCFBAF model (v3.01) of Estimation Programs Interface, the bioconcentration factor (BCF) of test chemical was predicted. The bioconcentration factor (BCF) of test chemical was estimated to be 352.7 L/kg whole body w.w (at 25°C).

 

Another predicted data of test chemical was estimated using Chemspider database. The bioconcentration factor of test chemical was estimated to be 151.20 and 835.24 at pH 5.5 and 7.4, respectively.

 

The Bioconcentration factor (BCF) for test chemical was predicted in aquatic organisms by Scifinder database at pH 1-10 and temperature 25 °C. The bioconcentration factor (BCF) of test chemical was estimated to be 1, 24.1, 248, 507, 560, 566 and 567 (at 25°C) at pH 1-4, 5, 6, 7, 8, 9 and 10, respectively.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the bioaccumulation i.e BCF for test substance was estimated to be 14.3 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (2019),the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical in aquatic fishes. The bioaccumulation factor (BCF) value was calculated using a logKow of 0.5 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 3 dimensionless.

 

For the test chemical,bioaccumulation study was conducted on test organism Cyprinus carpio for 8 weeks for evaluating the bioconcentration factor (BCF value) of test chemical (J-CHECK, 2020). The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical was prepared in HCO-40. Test chemical nominal conc. used for the study was 0.2mg/l and 0.02 mg/l, respectively. Analytical method involve therecovery ratio: Test water : 1st concentration area : 99.9 %, 2nd concentration area : 95.4 %, Fish : 89.7 %, - Limit of detection : Test water : 1st concentration area : 7.0 ppb, 2nd concentration area : 0.73 ppb, Fish : 0.04 ppm. Range finding study involve the TLm(48h) ≥ 250 ppm (w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of test chemical on Cyprinus carpio was determined to be in the range of 25 to 54 L/Kg at a conc. of 0.2 mg/l and 17 to 39 L/Kg at a conc. of 0.02 mg/l, respectively.

 

On the basis of above results, it can be concluded that the BCF value of test chemical was evaluated to be ranges from 1 to 835.24, respectively,which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.