Diisodecyl adipate

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:

31 October 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 adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
US EPA On-Line EPI Suite™ model v4.11 KOCWIN™ Program v2.00

2. MODEL (incl. version number)
KOCWIN™ Program v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
QSAR has been conducted using the SMILES codes for all the structures present in the substance:
Where R1 and R2 = –C9H19 : O=C(OCCCCCCC(C)C)CCCCC(=O)OCCCCCCC(C)C
Where R1 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCCC(C)C
Where R1 = –C9H19 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCCC
Where R1 = –C9H19 and R2 = –C11H23 : O=C(CCCCC(=O)OCCCCCCCCC)OCCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is available.. The model is recognized, and referenced within ECHA’s own guidance.

5. APPLICABILITY DOMAIN
The substance is composed of structures, which are represented within the structural analogues training data set.

6. ADEQUACY OF THE RESULT
The structural analogues are considered to adequately fall within the same domain.

Qualifier:

according to guideline

Guideline:

other: QSAR prediction using US EPA On-Line EPI Suite™ v4.11 model BCFBAF.

Principles of method if other than guideline:

PCKOCWIN (version 2) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
(2) estimation using log Kow (octanol-water partition coefficient)

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

Not applicable - QSAR

Key result

Type:

log Koc

Value:

>= 4.998 - <= 6.041 dimensionless

Remarks on result:

other: QSAR: KOCWIN using MCI

Key result

Type:

log Koc

Value:

>= 5.827 - <= 6.992 dimensionless

Remarks on result:

other: QSAR: KOCWIN using log Kow

Validity criteria fulfilled:

yes

Conclusions:

The log Koc value for the substance was estimated using the QSAR model, US EPA On-Line EPI Suite™ model v4.11 KOCWIN™ Program v2.00.
Range of estimated log Koc values (from MCI) for components of UVCB substance: 4.9984 to 6.0410.
Range of estimated log Koc values (from Log Kow) for components of UVCB substance: 5.8274 to 6.9115.

Executive summary:

It is understood that Annex XI, section 1.3 allows adaptation of the standard testing requirements by making use of (Q)SAR only if the following conditions are met:

(i) results are derived from a (Q)SAR  model whose scientific validity has been established,

(ii) the substance falls within the applicability domain of the (Q)SAR model,

(iii) results are adequate for the purpose of classification and labelling and/or risk assessment, and

(iv) adequate and reliable documentation of the applied method is provided.

 

Within the model used, the conditions (i) through (iv) are considered to be met for the US EPA On-Line EPI Suite™ model v4.11 KOCWIN™ Program v2.00.

 

The structures assessed with this model were deemed to fall within the applicability domain of the model, and this is demonstrated within the relevant QPRF. The model is recognized, and referenced within ECHA’s own guidance. Due to the fact that QSAR is utilised, this study was categorised as a Klimisch level 2 study.

 

Range of estimated log Koc values (from MCI) for components of UVCB substance: 4.9984 to 6.0410.

Range of estimated log Koc values (from Log Kow) for components of UVCB substance: 5.8274 to 6.9115.

Description of key information

The log Koc value for the substance was estimated using the QSAR model, US EPA On-Line EPI Suite™ model v4.11 KOCWIN™ Program v2.00.

Range of estimated log Koc values (from MCI) for components of UVCB substance: 4.9984 to 6.0410.

Range of estimated log Koc values (from Log Kow) for components of UVCB substance: 5.8274 to 6.9115.

Key value for chemical safety assessment

Koc at 20 °C:

8 156 428

Additional information

[LogKoc: 6.9115]