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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
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:
other: Modelling 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 (as cited in study report): 2-hydroxypropyl octadec-9-enoate
- Molecular formula: C21 H40 O3
- Molecular weight: 340.544 g/mol
- Smiles notation: C(CC(OC[COOH](C)O)=O)CCCCC\C=C\CCCCCCCC
- InChl : 1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10+
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
11 620 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=4.06 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(OCC(O)C)CCCCCCCC=CCCCCCCCC

CHEM : 9-Octadecenoic acid (Z)-, monoester with 1,2-propanediol

MOL FOR: C21 H40 O3

MOL WT : 340.55

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 11.664

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.6802

Fragment Correction(s):

1 Aliphatic Alcohol (-C-OH) ........... : -1.3179

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 4.0653

Estimated Koc: 1.162e+004 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 2-hydroxypropyl octadec-9-enoate was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 11620 L/kg(log Koc= 4.06) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-hydroxypropyl octadec-9-enoate has a Strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 2-hydroxypropyl octadec-9-enoate was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 11620 L/kg(log Koc= 4.06)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-hydroxypropyl octadec-9-enoate has a Strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 2-hydroxypropyl octadec-9-enoate was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 11620 L/kg(log Koc= 4.06)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-hydroxypropyl octadec-9-enoate has a Strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
11 620

Additional information

Three results including different predicted data from validated models and experimental data from authorative database for adsorption (KOC) endpoint of target chemical 2-hydroxypropyl octadec-9-enoate (Cas no. 1330-80-9) were summarized as follows:

 

First prediction done using EPI suite KOCWIN (v2.00) program indicate the estimated adsorption (KOC) for 2-hydroxypropyl octadec-9-enoate is 11620 L/kg (log Koc= 4.06) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-hydroxypropyl octadec-9-enoate has a Strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Other predicted model Chemspider - ACD/PhysChem Suite indicate the soil adsorption coefficient i.e Koc value of test substance 2-hydroxypropyl octadec-9-enoate was estimated to be 277348.34 (log koc: 5.44) at pH 5.5 and pH 7.4 and  temp.25 deg.C this Koc value at different pH indicates that the substance 2-hydroxypropyl octadec-9-enoate has very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Both above predicted results of target are supported by experimental data of read across chemical Isopropyl Myristate (Cas no. 110-27-0) which suggest using a structure estimation method based on molecular connectivity indices, the Koc of isopropyl myristate can be estimated to be 1200. This estimated Koc value suggests that isopropyl myristate is expected to be immobile in soil.

Thus based on the above information for adsorption endpoint, it can be concluded that the test substance 2-hydroxypropyl octadec-9-enoate (CAS no. 1330-80-9) is expected to be immobile in soil and sediment compartment.

[LogKoc: 4.06]