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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 947-004-7 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Generally accepted calculation method on constituents.
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The Soil Adsorption Coefficient was estimated with the program US EPA EPI Suite (v 4.10), program component KOCWIN (v2.00). The Soil Adsorption Coefficient Program KOCWIN estimates the soil adsorption coefficient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium".
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: EPIWIN (v 4.1), KOCWIN (v2.00)
- Media:
- soil
- Computational methods:
- Estimation software: KOCWIN v.200 (EpiSuite v.4.11)
PCKOCWIN (version 2) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
The equation derived by the non-polar (no correction factor) regression is:
log Koc = 0.5213 MCI + 0.60
(n = 69, r2 = 0.967, std dev = 0.247, avg dev = 0.199)
Adding in the correction factor regression yields the final MCI equation:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients from Appendix D multiplied by the number of times (N) that factor is counted for the structure.
(2) estimation using log Kow (octanol-water partition coefficient):
Separate equations correlating log Koc with log Kow were derived for nonpolar and polar compounds because it was statistically more accurate to do so than to use the approach taken with the MCI-based method. The equation derived by the non-polar (no correction factor) regression is:
log Koc = 0.8679 Log Kow - 0.0004
(n = 68, r2 = 0.877, std dev = 0.478, avg dev = 0.371)
For the multiple-linear regression using correction factors, log Kow was included as an individual descriptor. For compounds having correction factors, the equation is:
log Koc = 0.55313 Log Kow + 0.9251 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients from Appendix D multiplied by the number of times (N) that factor is counted for the structure. - Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 3.992 dimensionless
- Remarks on result:
- other: Butanedioic acid, 2,3-dihydroxy-[R-(R*,R*)]-, C12 linear alkyl esters
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 5.359 dimensionless
- Remarks on result:
- other: Butanedioic acid, 2,3-dihydroxy-[R-(R*,R*)]-, C12 linear alkyl esters
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 3.862 dimensionless
- Remarks on result:
- other: Butanedioic acid, 2,3-dihydroxy-[R-(R*,R*)]-, C12-branched- alkyl esters
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 5.276 dimensionless
- Remarks on result:
- other: Butanedioic acid, 2,3-dihydroxy-[R-(R*,R*)]-, C12 branched alkyl esters
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 4.383 dimensionless
- Remarks on result:
- other: Butanedioic acid, 2,3-dihydroxy-[R-(R*,R*)]-, C13-branched- alkyl esters
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 5.818 dimensionless
- Remarks on result:
- other: Butanedioic acid, 2,3-dihydroxy-[R-(R*,R*)]-, C13-branched alkyl esters
- Statistics:
- The KOCWIN model had the following statistics:
#MCI Methodology
---- / Training / Training / Validation
---- / No Corrections / with Corrections / Data set
number / 69 / 447 / 158
r2 corr coef / 0.967/ 0.900 /0.850
std deviation / 0.247 / 0.340 / 0.583
avg deviation / 0.199 / 0.273 / 0.459
#Log Kow Methodology
---- / Training / Training / Validation
---- / No Corrections / with Corrections / Data set
number / 68 / 447 / 150 **
r2 corr coef / 0.877/ 0.855 /0.778
std deviation / 0.478 / 0.396 / 0.679
avg deviation / 0.371 / 0.307 / 0.494
** eight ammonium and metal salt compounds were removed from the Validation dataset - Validity criteria fulfilled:
- yes
- Conclusions:
- The substances calculated representing the test substance have high log Kocs indicating adsorption in soil and sediment.
- Executive summary:
The log Kocs of the test substance were estimated with the program US EPA EPI Suite (v 4.10), program component KOCWIN (v 2.00). Using a correlation based on molecular connectivity index, the log Koc were determined to be 3.8619 - 4.3832.
Using a correlation based on Kow, the log Koc was 5.2755 and 5.8176. The high Koc values indicate a distinct potential of the test substance to adsorb in soil and sediment.
The McCall classification scheme classifies the substances as slightly mobil (KOC 2000 - 5000) to immobile in soil (Koc > 5000).
Reference
--------------------------- KOCWIN v2.00 Results ---------------------------
a) C12 -linear component
smiles code: CCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCCCCCCCC
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index: 16.540
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 9.2222
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH): -2.6358
2 Ester (-C-CO-O-C-) or (HCO-O-C): -2.5939
Corrected Log Koc: 3.9924
Estimated Koc: 9827 L/kg
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate): 9.74
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 6.3126
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH): -0.8229
2 Ester (-C-CO-O-C-) or (HCO-O-C): -0.1312
Corrected Log Koc: 5.3585
Estimated Koc: 2.283e+005 L/kg
b) C12 -branched component:
smiles code: CC(C)CCCCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCCCCC(C)CC
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index: 16.290
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 9.0917
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH): -2.6358
2 Ester (-C-CO-O-C-) or (HCO-O-C): -2.5939
Corrected Log Koc: 3.8619
Estimated Koc: 7277 L/kg
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate): 9.59
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 6.2296
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH): -0.8229
2 Ester (-C-CO-O-C-) or (HCO-O-C): -0.1312
Corrected Log Koc: 5.2755
Estimated Koc: 1.886e+005 L/kg
c) C13 -branched component
smiles code: CC(C)CCCCCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCCCCCC(C)CC
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index: 17.290
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 9.6130
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH): -2.6358
2 Ester (-C-CO-O-C-) or (HCO-O-C): -2.5939
Corrected Log Koc: 4.3832
Estimated Koc: 2.417e+004 L/kg
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate): 10.57
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 6.7717
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH): -0.8229
2 Ester (-C-CO-O-C-) or (HCO-O-C): -0.1312
Corrected Log Koc: 5.8176
Estimated Koc: 6.571e+005 L/kg
Description of key information
The log Kocs of the test substance were estimated with the program US EPA EPI Suite (v 4.10), program component KOCWIN (v 2.00). Using a correlation based on molecular connectivity index, the log Koc were determined to be 3.8619 - 4.3832. Using a correlation based on Kow, the log Koc was 5.2755 and 5.8176. The high Koc values indicate a distinct potential of the test substance to accumulate in soil and sediment. The McCall classification scheme classifies the substances as immobile in soil (Koc > 5000).
Key value for chemical safety assessment
- Koc at 20 °C:
- 657 100
Additional information
[LogKoc: 5.82]
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.
