Ethanamine, N-ethyl-, reaction products with polyethylene-polypropylene glycol ether with trimethylolpropane (3:1) acrylate (>1 <6.5 mol EO and >1 < 6.5 mol PO)

Adsorption / desorption

Administrative data

Endpoint:

adsorption / desorption, other

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method, substance within applicability domain (or: Accepted calculation method, but substance not within applicability domain of model)

Justification for type of information:

QSAR prediction

Data source

Reference

Reference Type:

other: EPIWIN calculation

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Principles of method if other than guideline:

KOCWIN (v2.00): estimation using estimated or experimentally derived log Kow

GLP compliance:

no

Type of method:

other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow

Test material

Test material information

1

Reference substance name:

Ethanamine, N-ethyl-, reaction products with polyethylene-polypropylene glycol ether with trimethylolpropane (3:1) acrylate (>1 <6.5 mol EO and >1 < 6.5 mol PO)

EC Number:

605-659-3

Cas Number:

173046-61-2

Molecular formula:

Mixture of C6H11O3-[C3H6O]p-[C2H4O]q-[C3H3O]r-C7H14ON and C6H11O3-[C3H6O]p-[C2H4O]q-[C3H3O]s With: 0

IUPAC Name:

Ethanamine, N-ethyl-, reaction products with polyethylene-polypropylene glycol ether with trimethylolpropane (3:1) acrylate (>1 <6.5 mol EO and >1 < 6.5 mol PO)

Study design

Test temperature:

25 °C

Batch equilibrium or other method

Computational methods:

- Other: log Kow used for estimation: 1.84 - 3.34

Results and discussion

Adsorption coefficient

Adsorption coefficient 1

Type:

Koc

Value:

11.56 - 173.8

Temp.:

25 °C

Adsorption coefficient 2

Type:

log Koc

Value:

1.06 - 2.23

Temp.:

25 °C

Applicant's summary and conclusion

Executive summary:

QPRF: KOCWIN v2.00

 

1.	Substance	See “Test material identity”
2.	General information
2.1	Date of QPRF	See “Data Source (Reference)”
2.2	QPRF author and contact details	See “Data Source (Reference)”
3.	Prediction
3.1	Endpoint (OECD Principle 1)	Endpoint	Adsorption to solid phase of soils etc.
		Dependent variable	Organic carbon normalised adsorption coefficient (Koc)
3.2	Algorithm (OECD Principle 2)	Model or submodel name	KOCWIN
		Model version	v. 2.00
		Reference to QMRF	QMRF: Estimation of Soil Adsorption Coefficient using KOCWIN v2.00 (EPI Suite v4.11): Estimation using log Kow
		Predicted value (model result)	See “Results and discussion”
		Input for prediction	- Chemical structure via CAS number or SMILES - log Kow (for log Kow method; optional)
		Descriptor values	- Chemical structure - Correction factors
3.3	Applicability domain (OECD principle 3)	Domains:
		1) Molecular weight (range of test data set: 32.04 to 665.02 g/mol; On-Line KOCWIN User’s Guide, Ch. 6.2.4 Domain)	Substance within range
		2) log Kow (range of test data set: -2.11 to 8.12; On-Line KOCWIN User’s Guide, Appendices E & F)	Substancewithin range
		3) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOCWIN User’s Guide)	fulfilled.
3.4	The uncertainty of the prediction (OECD principle 4)	Nonpolar compounds: n = 68; r^2=0.478, average dev. = 0.371 Polar compounds: n = 447, r²=0.855, std. dev. = 0.396, average dev. = 0.307
3.5	The chemical mechanisms according to the model underpinning the predicted result (OECD principle 5)	Adsorption is caused by temporary (reversible) or permanent bonding between the substance and a surface (e.g. due to van der Waals interactions, hydrogen bonding to hydroxyl groups, ionic interactions, covalent bonding, etc.). The organic carbon normalized adsorption coefficient (Koc) is the ratio of a substance concentration sorbed in the organic matter component of soil or sediment to that in the aqueous phase at equilibrium. Estimation using log Kow: The model is based on the high correlation of log Kow and the adsorption potential.

 

References

- US EPA (2012). On-Line KOCWIN User’s Guide.

- Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.