Diphenyl sulphide

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:

Estimated data generated using the EPI Suite program developed by the 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:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): Diphenyl sulphide
- Common name: Phenyl sulfide, (phenylsulfanyl)benzene
- Molecular formula:C12H10S
- Molecular weight:186.277 g/mol
- Smiles : c1(Sc2ccccc2)ccccc1
- InChI : 1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
- Substance Type: Organic
- Physical State: Liquid

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:

401 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : S(c(cccc1)c1)c(cccc2)c2

CHEM : Benzene, 1,1 -thiobis-

MOL FOR: C12 H10 S1

MOL WT : 186.27

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

Summary Results:

Log BCF (regression-based estimate): 2.60 (BCF = 401 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.901 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.53 (BAF = 337 L/kg wet-wt)

Log Kow (experimental): 4.45

Log Kow used by BCF estimates: 4.45

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 = 2.603 (BCF = 401 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of Diphenyl sulphide was estimated to be 401 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical Diphenyl sulphide is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical Diphenyl sulphide (CAS No. 139 -66 -2). The bioconcentration factor (BCF) of Diphenyl sulphide was estimated to be 401 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical Diphenyl sulphide is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical Diphenyl sulphide (CAS No. 139 -66 -2). The bioconcentration factor (BCF) of Diphenyl sulphide was estimated to be 401 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical Diphenyl sulphide is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

401 L/kg ww

Additional information

Various predicted data for the target compound Diphenyl sulphide (CAS No. 139-66-2) and supporting weight of evidence study for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical Diphenyl sulphide (CAS No. 139 -66 -2). The bioconcentration factor (BCF) of Diphenyl sulphide was estimated to be 401 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBio-concentration Factor (BCF) over the entire pH scale of the test substance Diphenyl sulphide (CAS no. 139 -66 -2) was estimated to be 1419.

 

Bioconcentration Factor (BCF) of test chemical Diphenyl sulphide was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance Diphenyl sulphide was estimated to be 877.81 at pH both 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical Diphenyl sulphide (CAS No. 139 -66 -2). The bioconcentration factor (BCF) of Diphenyl sulphide was estimated to be 137 at pH range 1-10, respectively (at 25 deg C).

 

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 Diphenyl sulphide was estimated to be 542 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Diphenyl sulphide is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical (phenyldisulfanyl)benzene (CAS no. 882-33-7),bioaccumulation experiment was conducted on test organism Cyprinus carpio for 28 days for evaluating the bioconcentration factor (BCF value) of (phenyldisulfanyl)benzene (CAS no. 882-33-7).The study was performed according to ‘OECD Guideline 305 (Bioconcentration: Flow-through Fish Test)’ orother 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 nominal conc. used for the study were0.005 mg/l and 0.0005 mg/l, respectively. Test chemical solution was prepared in HCO-40.Analytical method involve the recovery ratio: Test water : 96.7 %, Fish : 78.0 %, - Limit of quantitation : Test water : 1st concentration area : 0.13 microg/L, 2nd concentration area : 0.013 microg/L, Fish : 12 ng/g. Range finding study involve theLC50(96h) 0.0743 mg/L(w/v) onRice fish (Oryzias latipes). Lipid content of the test organism Cyprinus carpio was determined to be1.64% and 1.7% at the start and end of the exposure. The bioconcentration factor (BCF value) of substance (phenyldisulfanyl)benzene on Cyprinus carpio was determined to be in the range of ≤ 2.5 L/Kg at a conc. of 0.005 mg/l and ≤ 26 L/Kg at a conc. of 0.0005 mg/l, respectively.

 

For the read across chemical 1,1'-Oxybis-benzene (CAS no. 101-84-8),bioaccumulation study was conducted on test organism Cyprinus carpio for 8 weeks for evaluating the bioconcentration factor (BCF value) of 1,1'-Oxybis-benzene (J-CHECK and HSDB, 2017 and EnviChem, 2014).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 nominal conc. used for the study were 0.3mg/land 0.03mg/l, respectively. Test chemical solution was prepared in HCO-20 or HC0-100.Range finding study involve the TLm (48h) 4.6 mg/l (w/v)on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance 1,1'-Oxybis-benzene on Cyprinus carpio was determined to bein the range of 112-583 L/Kg at a conc. of 0.3 mg/l and 49-594 L/Kg at a conc. of 0.03 mg/l, respectively.

 

On the basis of above results for target chemical Diphenyl sulphide (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database J-CHECK, HSDB and EnviChem), it can be concluded that the BCF value of test substance Diphenyl sulphide ranges from 137 – 1419 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Diphenyl sulphide is not expected to bioaccumulate in the food chain.