C18 unsaturated fatty acids, reaction products with 1-aminopropan-2-ol, maleic anhydride and sodium bisulfite

Adsorption / desorption

Administrative data

Endpoint:

adsorption / desorption, other

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

EPISUITE TM (US EPA)

Justification for type of information:

The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC). EPI Suite™ is a screening-level tool.

KOCWIN™: Formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log KOW.

HYDROWIN™ Estimates aqueous hydrolysis rate constants and half-lives for the following chemical classes: esters, carbamates, epoxides, halomethanes, selected alkyl halides, and phosphorus esters. Estimates rate constants for acid- and base-catalyzed hydrolysis, but with the exception of phosphorus esters, not neutral hydrolysis. In addition, HYDROWIN™ identifies a variety of chemical structure classes for which hydrolysis may be significant (e.g. carbamates) and gives relevant experimental data.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Principles of method if other than guideline:

QSAR

Test material

Test material information

Constituent 1

Reference substance name:

Disodium 4-[1-methyl-2-[(1-oxooctadec-9-enyl)amino]ethyl] 2-sulphonatosuccinate

EC Number:

267-199-6

EC Name:

Disodium 4-[1-methyl-2-[(1-oxooctadec-9-enyl)amino]ethyl] 2-sulphonatosuccinate

Cas Number:

67815-88-7

Molecular formula:

C25H45NO8S.2Na

IUPAC Name:

disodium 4-[1-methyl-2-(oleoylamino)ethoxy]-4-oxo-2-sulfonatobutanoate

Study design

Batch equilibrium or other method

Computational methods:

The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC). EPI Suite™ is a screening-level tool.

KOCWIN™: Formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: The Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log KOW.

Results and discussion

Adsorption coefficient

Type:

log Koc

Value:

3.077 dimensionless

Remarks on result:

other: QSAR

Any other information on results incl. tables

Value: K_OC= 1195 l/kg (Log K_OC= 3.077). Remarks: Estimation based on MCI method, by the KOCWIN™ v2.00 module of EPI Suite™ v.4.11.

Applicant's summary and conclusion

Conclusions:

Value: KOC = 1195 l/kg (Log KOC = 3,077). Remarks: Estimation based on MCI method, by the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. The results indicate that the substance is slightly mobile according to FAO classification (KOC 1000 to 10'000, substance adsorbs rather strongly).

Executive summary:

Koc was estimated using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. KOCWIN™: Formerly called PCKOCWIN™. This program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. Koc. Koc is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the method based on log Kow. The results of the MCI method were chosen, since they are independent from the determination of the octanol-water partition coefficient. The resulting KOC values based on MCI method is 1195 L/kg. This means that the substance adsorbs rather strong to soils and sediments, according to FAO mobility classification, and that hence the substance is slightly mobile.