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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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: 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: Dialkyl(C1-C14)dithiophosphoric acid, zinc salt
- Molecular formula: C28H60O4P2S4Zn
- Molecular weight: 716.38 g/mol
- Smiles notation: [Zn+2].CCCCCCCOP(=S)([S-])OCCCCCCC.CCCCCCCOP(=S)([S-])OCCCCCCC
- InChl: 1S/2C14H31O2PS2.Zn/c2*1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2;/h2*3-14H2,1-2H3,(H,18,19);/q;;+2/p-2
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
144 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 8.1585 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : S=P(OC)(OCCCCCCCCCCCCCC)S[Zn]SP(OC)(OCCCCCCCCCCCC)=S

CHEM : Phosphorodithioic acid, o,o-di-C1-14-alkyl esters, zinc salts

MOL FOR: C28 H60 O4 P2 S4 Zn1

MOL WT : 716.37

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 18.950

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.4783

Fragment Correction(s):

2 OrganoPhosphorus [P=S] ............... : -2.3198

Corrected Log Koc .................................. : 8.1585

Estimated Koc: 1.44e+008 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 144000000 L/kg (log Koc=8.1585) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt has a very strong sorption to soil and sediment and therefore have negligible 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 Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (CAS No. 68649 -42 -3). The soil adsorption coefficient i.e Koc value of Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 144000000 L/kg (log Koc=8.1585)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt has a very strong sorption to soil and sediment and therefore have negligible 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 Dialkyl(C1 -C14)dithiophos phoric acid, zinc salt (CAS No. 68649 -42 -3). The soil adsorption coefficient i.e Koc value of Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 144000000 L/kg (log Koc=8.1585)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance Dialkyl(C1-C14)dithiophosphoric acid, zinc salt has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
144 000 000

Additional information

Predicted data for the target compound Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (CAS No. 68649-42-3) and various supporting weight of evidence studies for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using the 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 Dialkyl(C1-C14)dithiophosphoric acid, zinc salt (CAS No. 68649 -42 -3). The soil adsorption coefficient i.e Koc value of Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 144000000 L/kg (log Koc=8.1585)  by means of MCI method (at 25 deg C).

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1-Decanaminium, N-decyl-N,N-dimethyl-, chloride (CAS no. 7173-51-5), adsorption batch equilibrium study was conducted using five different soil types for determining the adsorption coefficient (Koc) value of read across chemical 1-Decanaminium, N-decyl-N,N-dimethyl-, chloride. The study was performed according to OECD Guideline 106 (Adsorption - Desorption Using a Batch Equilibrium Method). The adsorption coefficient (Koc) value of substance 1-Decanaminium, N-decyl-N,N-dimethyl-, chloride was determined to be 667 (log Koc = 2.824), 1140 (log Koc = 3.056), 10456 (log Koc = 4.019), 14072 (log Koc = 4.148) and 24433 (log Koc = 4.387), respectively. Thus based on the Koc values (Koc = 10456, 14072 and 24433) indicates that the substance 1-Decanaminium, N-decyl-N,N-dimethyl-, chloride has a very strong sorption to soil and therefore have negligible migration potential to ground water.

 

For the read across chemical 1-Hexadecanaminium, N,N,N-trimethyl-, chloride (CAS no. 112-02-7), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1-Hexadecanaminium, N,N,N-trimethyl-, chloride (HSDB, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance 1-Hexadecanaminium, N,N,N-trimethyl-, chloride was estimated to be 220000 (Log Koc = 5.342).

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical dimethyl(dioctadecyl)azanium chloride (CAS no. 107-64-2), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical dimethyl(dioctadecyl)azanium chloride. The adsorption coefficient (Koc) value was calculated using a log Kow of 3.80 and a regression derived equation. The adsorption coefficient (Koc) value of substance dimethyl(dioctadecyl)azanium chloride was estimated to be 10000000000 (Log Koc = 10).

 

On the basis of above overall results for target chemicalDialkyl(C1-C14)dithiophosphoric acid, zinc salt(from EPI suite,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substanceDialkyl(C1-C14)dithiophosphoric acid, zinc saltis144000000 L/kgindicating that the test chemical Dialkyl(C1-C14)dithiophosphoric acid, zinc salt has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

 

[LogKoc: 8.1585]