Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 945-069-6 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 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
- Justification for type of information:
- 1. SOFTWARE
KOCWIN v 2.00 (EPI Suite v 4.10).
2. MODEL (incl. version number)
KOCWIN v 2.00 (EPI Suite v 4.10).
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(OCCCCCCC)CCCCCCCC(=O)OCCCCCCC
CHEM :
MOL FOR: C23 H44 O4
MOL WT : 384.60
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF: the calculated logKow of the structure modelled (8.75) falls within the ranges of the training set of the model, for comparison reasons only the MCI calculation is included.
6. ADEQUACY OF THE RESULT
Result represents the value for a representative structure of the UVCB.
The result is not used for risk assessment - Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Based on the Guidance document (Chapter R.7a, 2012), a calculation of the Koc was conducted using the EPIWIN model KOCWIN (US EPA, 2012) .
- Specific details on test material used for the study:
- a representative structure was modelled
- Type:
- log Koc
- Value:
- 4.8
- Conclusions:
- The logKoc as calculated is 4.8
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
KOCWIN v 2.00 (EPI Suite v 4.10).
2. MODEL (incl. version number)
KOCWIN v 2.00 (EPI Suite v 4.10).
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 103-24-2
SMILES : O=C(OCC(CCCC)CC)CCCCCCCC(=O)OCC(CCCC)CC
CHEM : Nonanedioic acid, bis(2-ethylhexyl) ester
MOL FOR: C25 H48 O4
MOL WT : 412.66
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF: the logKow of the substance falls not within the ranges of the training set of the model, therefore a MCI calculation is done.
6. ADEQUACY OF THE RESULT
Result represents the value for the substance
The result is not used for risk assessment - Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Based on the Guidance document (Chapter R.7a, 2012), a calculation of the Koc was conducted using the EPIWIN model KOCWIN (US EPA, 2012) .
- Type:
- log Koc
- Value:
- 5.3
- Conclusions:
- The logKoc as calculated is 5.3
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 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
- Justification for type of information:
- 1. SOFTWARE
KOCWIN v 2.00 (EPI Suite v 4.10).
2. MODEL (incl. version number)
KOCWIN v 2.00 (EPI Suite v 4.10).
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(OCCCCCCCCC)CCCCCCCC(=O)OCCCCCCCCC
CHEM :
MOL FOR: C27 H52 O4
MOL WT : 440.71
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF: the calculated logKow of the structure modelled falls not within the ranges of the training set of the model, therefore only the MCI calculation is included.
6. ADEQUACY OF THE RESULT
Result represents the value for a representative structure of the UVCB.
The result is not used for risk assessment - Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Based on the Guidance document (Chapter R.7a, 2012), a calculation of the Koc was conducted using the EPIWIN model KOCWIN (US EPA, 2012) .
- Specific details on test material used for the study:
- a representative structure was modelled
- Type:
- log Koc
- Value:
- 5.9
- Conclusions:
- The logKoc as calculated is 5.9
Referenceopen allclose all
SMILES : O=C(OCCCCCCC)CCCCCCCC(=O)OCCCCCCC
CHEM :
MOL FOR: C23 H44 O4
MOL WT : 384.60
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 13.202
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.4820
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 4.8880
Estimated Koc: 7.728e+004 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCC(CCCC)CC)CCCCCCCC(=O)OCC(CCCC)CC
CHEM : Nonanedioic acid, bis(2-ethylhexyl) ester
MOL FOR: C25 H48 O4
MOL WT : 412.66
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.066
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.9322
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 5.3383
Estimated Koc: 2.179e+005 L/kg <===========
Estimated Koc: 1e+010 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCCCCCCCCC)CCCCCCCC(=O)OCCCCCCCCC
CHEM : Nonanedioic acid, diisodecyl ester
MOL FOR: C27 H52 O4
MOL WT : 440.71
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 15.202
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.5246
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 5.9306
Estimated Koc: 8.524e+005 L/kg <===========
Description of key information
The logKoc of for representative structures in the molecule and a structural analogue as calculated with a QSAR vary between 4.8 and 5.9. Therefore the value selected for the CSR is set arbitrary at 5.
Key value for chemical safety assessment
- Koc at 20 °C:
- 100 000
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
