Fatty acids, coco, esters with 3,3'-oxybis[1,2-propanediol]

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

November 2017

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 limited documentation / justification

Justification for type of information:

QSAR (KOCWIN v. 2.00) was applied for estimation of organic carbon normalized adsorption coefficient (Koc). The applicability domain of the valid KOCWIN model (see attached QMRF) generally comprises constituents of the UVCB submission substance. A structure representative for constituents of the UVCB was used for Koc estimation. All functional groups of the molecule were very well represented within the training set compounds. The representative structure is within the applicability domain of the model.

Guideline:

other: ECHA Guidance on Information Requirements and Chemical Safety Assessment. Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

2008

Guideline:

other: ECHA Practical guide How to use and report (Q)SARs

Version / remarks:

2016

Principles of method if other than guideline:

The organic carbon normalized adsorption coefficient (Koc) was calculated by KOCWIN v. 2.00 included in EPI Suite TM v4.1 (EPA, 2011) developed by the US-EPA. It was estimated using a weight of evidence including two valid models, the first order molecular connectivity index (MCI) based method as published (Meylan et al., 1992) and the log Kow based method.

Reference:
Meylan, W.; Howard, P.H.; Boethling, R.S. (1992)
Molecular topology/fragment contribution method for predicting soil sorption coefficients
Environmental Science & Technology, 26, 1560-1567

GLP compliance:

no

Type of method:

other: QSAR

Media:

soil

Specific details on test material used for the study:

Representative structure used for QSAR estimation:
Reaction product from main constituents as determined within certificate of analysis, dated 2015-11-18, Document-No. AZ-069, Batch no. ESD0021912.
Main constituent A , as given by oligomer distribution of "Diglycerol": Glycerol (45.6% area);
Main constituent B as given by chain length distribution of Coco fatty acid determined by gas chromatography: C12 carbonic acid (n-tridecanoic acid) (50% area);

Representative structure for reaction product from main constituents (SMILES Code):
CCCCCCCCCCCCC(=O)OCC(O)CO
(Glycerol monotridecanoate)

Key result

Sample No.:

#1

Type:

Koc

Remarks:

QSAR KOCWIN v.2.00

Value:

107.4 L/kg

Matrix:

Soil

Remarks on result:

other: Geometric mean value of results from a) MCI Method (53.04 L/kg) and b) log Kow based method (217.6 L/kg)

KOCWIN software output:

SMILES : CCCCCCCCCCCCC(=O)OCC(O)CO

CHEM :

MOL FOR: C16 H32 O4

MOL WT : 288.43

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 9.702

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6574

Fragment Correction(s):

2 Aliphatic Alcohol (-C-OH) ........... : -2.6358

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

Corrected Log Koc .................................. : 1.7246

Estimated Koc: 53.04 L/kg <===========

Koc Estimate from Log Kow:

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

Log Kow (Kowwin estimate) ......................... : 4.16

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.2261

Fragment Correction(s):

2 Aliphatic Alcohol (-C-OH) ........... : -0.8229

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656

Corrected Log Koc .................................. : 2.3376

Estimated Koc: 217.6 L/kg <===========

Validity criteria fulfilled:

not applicable

Conclusions:

Organic carbon normalized adsorption coefficient (Koc) calculated by KOCWIN v. 2.00 included in EPI Suite TM v4.1 (EPA, 2011) :
Koc = 107.4 L/kg;
log Koc = 2.03 (dimensionless)

Executive summary:

QSAR (KOCWIN v. 2.00 included in EPI Suite TM v4.1 (EPA, 2011)) was applied for estimation of organic carbon normalized adsorption coefficient (Koc). The applicability domain of the valid KOCWIN model (see attached QMRF) generally comprises constituents of the UVCB submission substance. A structure representative for constituents of the UVCB was used for Koc estimation. All functional groups of the molecule were very well represented within the training set compounds. The representative structure is within the applicability domain of the model.

The geometric mean value of results from a) MCI Method (53.04 L/kg) and b) log Kow based method (217.6 L/kg) was taken as the final result:

Koc = 107.4 L/kg

log Koc = 2.03 (dimensionless)

Reference 2

Endpoint:

adsorption / desorption: screening

Data waiving:

other justification

Justification for data waiving:

the study does not need to be conducted because the substance and its relevant degradation products decompose rapidly

Reason / purpose for cross-reference:

data waiving: supporting information

Description of key information

Waiving according to REACH Annex VIII, column 2 (the substance and its relevant degradation products decompose rapidly).

The valid QSAR calculation for log Koc was performed for the required exposure assessment (key value).

Organic carbon normalized adsorption coefficient (Koc) calculated by KOCWIN v. 2.00 included in EPI Suite TM v4.1 (EPA, 2011) (performed 2017):

Koc = 107.4 L/kg / log Koc = 2.03 (dimensionless)

Key value for chemical safety assessment

Koc at 20 °C:

107.4

Additional information

QSAR calculation

In a supporting study, QSAR (KOCWIN v. 2.00 included in EPI Suite TM v4.1 (EPA, 2011)) was applied for estimation of organic carbon normalized adsorption coefficient (Koc). The applicability domain of the valid KOCWIN model (see attached QMRF) generally comprises constituents of the UVCB submission substance. A structure representative for constituents of the UVCB was used for Koc estimation. All functional groups of the molecule were very well represented within the training set compounds. The representative structure is within the applicability domain of the model. The geometric mean value of results from a) MCI Method (53.04 L/kg) and b) log Kow based method (217.6 L/kg) was taken as the final result: Koc = 107.4 L/kg / log Koc = 2.03 (dimensionless).

[LogKoc: 2.03]

[LogKoc: 2.03]