Amides, C8-18(even-numbered) and C18(unsatd.), N-(2-hydroxypropyl)

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

Not applicable

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

Justification for type of information:

The test substance falls within the applicability domain of the (Q)SAR method.

Qualifier:

according to

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

Initially, using the MCI (Molecular Connectivity Index) approach of KOCWIN v 2.00 program of EPI SUITE v 4.0, the values of the Koc were calculated for the individual components of substance. The value of the Koc for substance was finally calculated on a weighted-average basis using the mole fractions of all the individual components

Computational methods:

Initially, using the MCI (Molecular Connectivity Index) approach of KOCWIN v 2.00 program of EPI SUITE v 4.0, the values of the Koc were calculated for the individual components of substance. The value of the Koc for substance was finally calculated on a weighted-average basis using the mole fractions of all the individual components.

Key result

Type:

Koc

Value:

3 103 L/kg

Key result

Type:

log Koc

Value:

3.49 dimensionless

Table 1. CALCULATION DETAILS:

 

Alkyl chain	Mass fraction (mi)	Molecular weight (Mi, g/mol)	mi/Mi	Mole fraction Xi = (mi/Mi)/Σ(mi/Mi)	Estimated Koc (L/kg) (Estimate from MCI; KOCWIN v2.00)	Koc of mole fraction (Koc x Xi)
C8	0.106	201.31	0.00054061	0.14324	32.76	4.69
C10	0.7	229.37	0.00031333	0.08302	108.8	9.03
C12	0.417	257.42	0.00166316	0.44069	361.3	159
C14	0.153	285.47	0.00055027	0.14580	1200	175
C16	0.072	313.53	0.00023577	0.06247	3986	249
C18	0.09	341.58	0.00027051	0.07168	13240	949
C18'	0.02	339.57	0.00006047	0.01602	13240	212
C18''	0.046	337.55	0.00013991	0.03707	13240	491
	Σ = 1		Σ =0.00377			Σ = 2250

 

Validity criteria fulfilled:

not applicable

Conclusions:

The estimated Koc for the test substance using the MCI approach of KOCWIN v 2.00 program (EPI SUITE v 4.0) was found to be 2250 L/kg.

Executive summary:

The Koc value for the test substance was estimated using the MCI (Molecular Connectivity Index) approach of KOCWIN v 2.00 program (EPI SUITE v 4.0). Individual Koc values were first derived for the individual constituents, then an overall Koc was calculated on a weighted-average basis using the mole fractions of the constituents. The weighted average Koc was found to be 2250 L/kg (US EPA, 2009).

Key value for chemical safety assessment

Koc at 20 °C:

2 250

Additional information

The Koc value for the test substance was estimated using the MCI (Molecular Connectivity Index) approach of KOCWIN v 2.00 program (EPI SUITE v 4.0). Individual Koc values were first derived for the individual constituents, then an overall Koc was calculated on a weighted-average basis using the mole fractions of the constituents. The weighted average Koc was found to be 2250 L/kg (US EPA, 2009).