Isononyl acetate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption, 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:

Data is from ACD lab.

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using ACD/Adsorption Coefficient (v12.1.0.50374).This particular module provides organic carbon adsorption coefficient (Koc) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa.Koc values characterize the tendency for a compound to accumulate in soil.

GLP compliance:

no

Type of method:

other: estimated

Media:

soil

Specific details on test material used for the study:

- Name of test material : 7-methyloctyl acetate
- Common name : Isononyl acetate
- Molecular formula : C11H22O2
- Molecular weight : 186.293 g/mol
- Smiles notation : C(C)(=O)OCCCCCCC(C)C
- InChl : 1S/C11H22O2/c1-10(2)8-6-4-5-7-9-13-11(3)12/h10H,4-9H2,1-3H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

4 849 dimensionless

Remarks on result:

other: Log Koc = 3.7 ± 1.0, KOC at pH range 0-14

Transformation products:

not specified

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e Koc value of test substance 7-methyloctyl acetate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 4849 (log Koc= 3.7 ± 1.0).

Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance 7-methyloctyl acetate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 4849 (log Koc= 3.7 ± 1.0). This Koc value indicates that the test substance 7-methyloctyl acetate has a strong sorption to soil and sediments and therefore has negligible to slow migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of test substance 7-methyloctyl acetate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 4849 (log Koc= 3.7 ± 1.0). This Koc value indicates that the test substance 7-methyloctyl acetate has a strong sorption to soil and sediments and therefore has negligible to slow migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:

4 849

Additional information

Adsorption / desorption:

Various predicted data for the target compound 7-methyloctyl acetate (CAS no. 40379 -24 -6) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

In a prediction the Soil Adsorption Coefficient i.e Koc value of test substance 7-methyloctyl acetate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 4849 (log Koc= 3.7 ± 1.0). This Koc value indicates that the test substance 7-methyloctyl acetate has a strong sorption to soil and sediments and therefore has negligible to slow migration potential to groundwater.

 

In an another prediction done by using ChemSpider Database (2017), The Soil Adsorption Coefficient i.e Koc value of test substance 7-methyloctyl acetate (CAS no.40379 -24 -6) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of substance 7-methyloctyl acetate was estimated to be 4911.08 (Log Koc = 3.69) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 7-methyloctyl acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to groundwater.

 

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 7-methyloctyl acetate was estimated to be 658 L/kg. Thus based on the result it is concluded that the test substance 7-methyloctyl acetate have moderate sorption to soil and sediment, slow migration potential to groundwater.

 

 

Similarly in a supporting weight of evidence study from UERL report, 2017 for the read across chemical isopentyl salicylate (CAS No. 87-20-7) Koc determined. The adsorption coefficient Koc in soil and in sewage sludge isopentyl salicylate (CAS No. 87-20-7) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to structural similarity of the test substance and calibration graph was prepared. The reference substances were Phenol, Toluene, Ethylbenzene, Naphthalene, Phenanthrene and DDT having Koc value ranging from 1.32 to 5.63. The Log Koc value was 4.202 ± 0.002 at 25°C.

 

 

On the basis of above overall results for target chemical 7-methyloctyl acetate (CAS no. 40379 -24 -6)  (from ACD labs, ChemSpider and CompTox Chemistry Dashboard, 2017), and for its read across substance (UERL report, 2016) it can be concluded that the Koc value of test substance 7-methyloctyl acetate ranges from 658 - 4911.08 indicating that the test chemical 7-methyloctyl acetate has a moderate to strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

[LogKoc: 3.7]