Diphenyl sulphide

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

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 predictive model developed by US EPA.

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using KOCWIN Program (v2.00)

GLP compliance:

not specified

Type of method:

other: MCI Method

Media:

soil

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

Test temperature:

25 degC

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

9 161 L/kg

Temp.:

25 °C

Remarks on result:

other: Log koc = 3.96 (Estimated via MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

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

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

CHEM : Benzene, 1,1 -thiobis-

MOL FOR: C12 H10 S1

MOL WT : 186.27

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 6.449

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.9619

Fragment Correction(s) --> NONE : ---

Corrected Log Koc .................................. : 3.9619

Estimated Koc: 9161 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The soil adsorption coefficient i.e Koc value of Diphenyl sulphide was estimated to be 9161 L/kg (log Koc=3.9619) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Diphenyl sulphide has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Executive summary:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical Diphenyl sulphide (CAS No. 139 -66 -2). The soil adsorption coefficient i.e Koc value of Diphenyl sulphide was estimated to be 9161 L/kg (log Koc=3.9619) by means of MCI method (at 25 deg C). This Koc value indicates that the substance  Diphenyl sulphide has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Description of key information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical Diphenyl sulphide (CAS No. 139 -66 -2). The soil adsorption coefficient i.e Koc value of Diphenyl sulphide was estimated to be 9161 L/kg (log Koc=3.9619) by means of MCI method (at 25 deg C). This Koc value indicates that the substance  Diphenyl sulphide has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

9 161

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 adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical Diphenyl sulphide (CAS No. 139 -66 -2). The soil adsorption coefficient i.e Koc value of Diphenyl sulphide was estimated to be 9161 L/kg (log Koc=3.9619) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Diphenyl sulphide has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance Diphenyl sulphide (CAS no. 139 -66 -2) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 6278 (log Koc = 3.8 ± 1.0) at pH range 1-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the substance  Diphenyl sulphide has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance Diphenyl sulphide (CAS no. 139 -66 -2) was estimated. The adsorption coefficient (Koc) value of test substance Diphenyl sulphide was estimated to be 4451.31 (Log Koc = 3.648) at both pH 5.5 and 7.4, respectively. This Koc value indicates that the substance Diphenyl sulphide has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemicalDiphenyl sulphide (CAS No. 139 -66 -2)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of Diphenyl sulphide was estimated to be 1180 at pH range 1-10, respectively (at 25 deg C). This Koc value indicates that the substance Diphenyl sulphide has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

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 adsorption coefficient i.e KOC for test substance Diphenyl sulphide was estimated to be 1600 L/kg (log Koc = 3.204).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance Diphenyl sulphide has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1,1'-Oxybis-benzene (CAS no. 101-84-8), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1,1'-Oxybis-benzene. The adsorption coefficient (Koc) value was determined in an Australian soil using a measured soil/water partition coefficient (Kd) of 12.4. The adsorption coefficient (Koc) value of substance 1,1'-Oxybis-benzene was determined to be 1950 (Log Koc = 3.29). This Koc value indicates that the substance 1,1'-Oxybis-benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

For the read across chemical Phenothiazine (CAS no. 92-84-2), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical Phenothiazine (HSDB, 2017). The adsorption coefficient (Koc) value was calculated using an experimental logKow of 4.15 and a regression derived equation. The adsorption coefficient (Koc) value of substance Phenothiazine was estimated to be 4300 (Log Koc = 3.633). This Koc value indicates that the substance Phenothiazine has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

On the basis of above overall results for target chemicalDiphenyl sulphide(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance Diphenyl sulphide ranges from1180–9161 indicating that the test chemical Diphenyl sulphide has a moderate to strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

[LogKoc: 3.9619]