Diphenyl sulphide

Endpoint summary

Description of key information

Bioaccumulation: aquatic / sediment

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.

Additional information

Bioaccumulation: aquatic / sediment

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.