2,3,5-trimethylphenol

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

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:

Estimated data generated using the EPI Suite model developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using BCFBAF (v3.00) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): 2, 3, 5-Trimethylphenol
- Molecular formula :C9H12O
-Molecular weight :136.193 g/mol
- Smiles notation :c1(c(cc(C)cc1O)C)C
- InChl :1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
- Substance type: Organic
- Physical state: Solid

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

not specified

Water / sediment media type:

natural water: freshwater

Test temperature:

25 deg.C

Reference substance (positive control):

not specified

Key result

Temp.:

25 °C

Type:

BCF

Value:

56.04 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : Oc(c(c(cc1C)C)C)c1

CHEM : Phenol, 2,3,5-trimethyl-

MOL FOR: C9 H12 O1

MOL WT : 136.20

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

Summary Results:

Log BCF (regression-based estimate): 1.75 (BCF = 56 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0973 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.50 (BAF = 31.9 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.15

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 = 1.748 (BCF = 56.04 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 2,3,5-trimethylphenol is 56.04 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2,3,5-trimethylphenol is not expected to bio accumulate in fish and in the food chain.

Executive summary:

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 2,3,5-trimethylphenol is 56.04 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that 2,3,5-trimethylphenol is not expected to bio accumulate in fish and in the food chain.

Description of key information

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 2,3,5-trimethylphenol is 56.04 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2,3,5-trimethylphenol is not expected to bio accumulate in fish and in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

56.04 L/kg ww

Additional information

Five studies including experimental studies and predicted data from validated models for bioaccumulation (BCF) endpoint of target chemical 2,3,5-trimethylphenol (Cas no. 697-82-5) with structurally similar read across chemical were summarized as follows:

 

First study from predicted model BCFBAF Program (v3.00) model which indicate the estimated bio concentration factor (BCF) for 2,3,5-trimethylphenol is 56.04 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2,3,5-trimethylphenol is not expected to bio accumulate in the aquatic environment.

Other predicted database PBT profiler indicate the Bioaccumulation factor (BCF) for test substance 2,3,5-trimethylphenol was estimated to be 56 L/kg wet-wt at 25 deg.C.

And from Scifinder database suggest the Bioconcentration factor (BCF) for target chemical 2,3,5-trimethylphenol was predicted to be 90.4 at pH 1-10 and temperature 25 deg.C.

Whereas from Chemspider - ACD/PhysChem Suite it become Bioconcentration factor (BCF) for target chemical 2,3,5-trimethylphenol was estimated to be 60.00 at pH 5.5 and 7.4 at temperature 25 deg.C.

All above four predicted results supported by experimental data of read across chemical 2,4,6-trimethylphenol (Cas no. 527-60-6) which suggest Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of substance 2,4,6-Trimethylphenol (Cas no.527-60-6) on test organism Cyprinus carpio. The recovery ratio is given- Test water : 1st concentration area : 91.8 %, 2nd concentration area : 84.5 %, Fish : 94.0 %, And Nominal concentrations used in the study as - 1st Concentration area: 0.2 ppm(w/v),　2nd Concentration area: 0.02 ppm(w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) and the 48 hr LC50 value was found to be 14.3 ppm(w/v).By analytical methods, the limit of detection was found to be-

Test water : 1st concentration area : 17 ppb, 2nd concentration area : 1.9 ppb, Fish : 0.06 ppm.Thus according to static Fish Test the BCF value for test substance 2,4,6-Trimethylphenol (Cas no.527-60-6) was observed to be 6.5<=10 L/kg at dose concentration 0.2 ppm(w/v) and <= 2.7 - (8.1) L/kg at dose concentration 0.02 ppm(w/v) on test organism Cyprinus carpio during 6 weeks period. These values indicate that the substance 2,4,6-Trimethylphenol is not bioaccumulative in fish and food chain.

Thus all available studies for bioaccumulation endpoint concluded that the test substance 2,3,5-trimethylphenol (Cas no. 697-82-5) is expected to be non Bioaccumulative in aquatic environment.