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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 201-877-4 | CAS number: 89-04-3
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- April 19, 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted and valid (Q)SAR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
- Principles of method if other than guideline:
- The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (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" (Lyman, 1990); it is represented by the following equation (Lyman, 1990):
Koc = (ug adsorbed/g organic carbon) / (ug/mL solution)
The units of Koc are typically expressed as either L/kg or mL/g.
Koc provides an indication of the extent to which a chemical partitions between solid and solution phases in soil, or between water and sediment in aquatic ecosystems. Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988). The original KOCWIN program (PCKOC) used MCI and a series of group contribution factors to predict Koc (Meylan et al., 1992). This group contribution method was shown to outperform traditional estimation methods based on octanol/water partition coefficients and water solubility.
Since the introduction of the original PCKOC program in 1992, the number of available experimental Koc values has grown significantly. Using an expanded experimental dataset and the original PCKOC methodology, the QSAR equations were re-regressed to derive updated coefficient values. In addition, several new group contribution factors (correction factors) were added to improve estimation accuracy. Also, the updated KOCWIN program includes a separate Koc estimate based upon Log Kow (rather than MCI). - Type of method:
- other: in silico
- Computational methods:
- - Adsorption coefficient per organic carbon (Koc)
- Type:
- Koc
- Value:
- 85 850 000
- Remarks on result:
- other: L/Kg
- Type:
- log Koc
- Value:
- 7.934
- Validity criteria fulfilled:
- yes
- Conclusions:
- Overall, the MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results, thus the Koc estimate value from MCI was selected.
It is predicted that the substance has a Koc equal to 85850000 L/Kg.
According to the McCall classification scheme, this means that DIPLAST TM 8 is expected to be immobile (Koc > 5000) on soil. - Executive summary:
Koc has been calculated using the computer program KOCWIN (v2.00). It is predicted that DIPLAST TM 8 has a Koc equal to 85850000 L/Kg.
According to the McCall classification scheme, this means that the above substance is expected to be immobile (Koc > 5000) on soil.
- Endpoint:
- adsorption / desorption
- Remarks:
- other: in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- April 19, 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted and valid (Q)SPR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
- Principles of method if other than guideline:
- 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" (Lyman, 1990); it is represented by the following equation (Lyman, 1990):
Koc = (μg adsorbed/g organic carbon) / (μg/mL solution)
The units of Koc are typically expressed as either L/kg or mL/g.
Koc provides an indication of the extent to which a chemical partitions between solid and solution phases in soil, or between water and sediment in aquatic ecosystems. Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988). The original KOCWIN program (PCKOC) used MCI and a series of group contribution factors to predict Koc (Meylan et al., 1992). This group contribution method was shown to outperform traditional estimation methods based on octanol/water partition coefficients and water solubility.
Since the introduction of the original PCKOC program in 1992, the number of available experimental Koc values has grown significantly. Using an expanded experimental dataset and the original PCKOC methodology, the QSAR equations were re-regressed to derive updated coefficient values. In addition, several new group contribution factors (correction factors) were added to improve estimation accuracy. Also, the updated KOCWIN program includes a separate Koc estimate based upon Log Kow (rather than MCI). - Type:
- Koc
- Value:
- ca. 867 000
- Remarks on result:
- other: L/Kg
- Type:
- log Koc
- Value:
- 5.938
- Statistics:
- The following table gives statistical information for the log Kow-based regression training and validation sets. The statistics pertain to the experimental log Koc and the Log Kow estimated log Koc:
Training No Corrections Validation with Corrections Validation 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 estimated value of Koc (from log Pow) is predicted to be about 867000 L/Kg.
- Executive summary:
The estimated value of Koc (from log Pow) is predicted to be about 867000 L/Kg.
- Endpoint:
- adsorption / desorption
- Remarks:
- other: in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- April 19, 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted and valid (Q)SPR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
- Principles of method if other than guideline:
- 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" (Lyman, 1990); it is represented by the following equation (Lyman, 1990):
Koc = (μg adsorbed/g organic carbon) / (μg/mL solution)
The units of Koc are typically expressed as either L/kg or mL/g.
Koc provides an indication of the extent to which a chemical partitions between solid and solution phases in soil, or between water and sediment in aquatic ecosystems. Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988). The original KOCWIN program (PCKOC) used MCI and a series of group contribution factors to predict Koc (Meylan et al., 1992). This group contribution method was shown to outperform traditional estimation methods based on octanol/water partition coefficients and water solubility.
Since the introduction of the original PCKOC program in 1992, the number of available experimental Koc values has grown significantly. Using an expanded experimental dataset and the original PCKOC methodology, the QSAR equations were re-regressed to derive updated coefficient values. In addition, several new group contribution factors (correction factors) were added to improve estimation accuracy. Also, the updated KOCWIN program includes a separate Koc estimate based upon Log Kow (rather than MCI). - Type:
- Koc
- Value:
- ca. 85 862 000
- Remarks on result:
- other: L/Kg
- Type:
- log Koc
- Value:
- 7.934
- Statistics:
- The following table gives statistical information for the MCI (Molecular Connectivity Index, first-order) training and validation Datasets. The statistics pertain to the experimental log Koc and the MCI estimated log Koc:
Training No Corrections Validation with Corrections Validation 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 - Validity criteria fulfilled:
- yes
- Conclusions:
- The estimated value of Koc (from MCI) is predicted to be about 85862000 L/Kg.
- Executive summary:
The estimated value of Koc (from MCI) is predicted to be about 85862000 L/Kg.
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- other: in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- April 19, 2012
- 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:
- See the cross-reference
- Reason / purpose for cross-reference:
- other: (Q)SAR: supporting information
- Remarks:
- KOCWIN v2_00 (Sep2010)_QSAR Method and Domain.pdf
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- See the justification for type of information.
- Type:
- log Koc
- Value:
- 5.94 dimensionless
- Statistics:
- See the justification for type of information.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The estimated value of log Koc (from log Pow) is predicted to be 5.94.
According to the McCall classification scheme, this means that the test material is immobile (Koc > 5000) on soil. - Executive summary:
The estimated value of log Koc (from log Pow) is predicted to be 5.94.
According to the McCall classification scheme, this means that the test material is immobile (Koc > 5000) on soil.
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- April 19, 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- See the attached justification.
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- See the justification for type of information.
- Type:
- log Koc
- Value:
- 7.934 dimensionless
- Statistics:
- See the justification for type of information.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The estimated value of log Koc (from MCI) is predicted to be 7.934
According to the McCall classification scheme, this means that the test material is immobile (Koc > 5000) on soil. - Executive summary:
The estimated value of log Koc (from MCI) is predicted to be 7.934
According to the McCall classification scheme, this means that the test material is immobile (Koc > 5000) on soil.
Referenceopen allclose all
--------------------------- KOCWIN v2.00 Results -----------------------
Compound Being Estimated:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM: trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 19.044
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.5277
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc ........................... : 7.9338
Estimated Koc: 8.585e+007 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ............................ : 9.30
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.0692
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc ........................... : 5.9380
Estimated Koc: 8.67e+005 L/kg <===========
--------------------------- KOCWIN v2.00 Results -----------------------
Compound Being Estimated:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM: trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ......................... : 9.30
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .. : 6.0692
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ..... : -0.1312
Corrected Log Koc ................................ : 5.9380
Estimated Koc: 8.67e+005 L/kg <===========
--------------------------- KOCWIN v2.00 Results -----------------------
Compound Being Estimated:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM: trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ....... : 19.044
Non-Corrected Log Koc (0.5213 MCI + 0.60) ...... : 10.5277
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) .... : -2.5939
Corrected Log Koc ............................... : 7.9338
Estimated Koc: 8.585e+007 L/kg <===========
--------------------------- KOCWIN v2.00 Results -----------------------
Compound Being Estimated:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM: trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ......................... : 9.30
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .. : 6.0692
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc ................................. : 5.9380
Estimated Koc: 8.67e+005 L/kg
--------------------------- KOCWIN v2.00 Results -----------------------
Compound Being Estimated:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM: trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ... : 19.044
Non-Corrected Log Koc (0.5213 MCI + 0.60) .. : 10.5277
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) .. : -2.5939
Corrected Log Koc ............................ : 7.9338
Estimated Koc: 8.585e+007 L/kg
Description of key information
Koc = 8.59E7 L/Kg
Log Koc = 7.934
Key value for chemical safety assessment
- Koc at 20 °C:
- 85 900 000
Additional information
The Soil Adsorption Coefficient (Koc) of the test material, estimated using the software KOCWIN v2.00, leads to the following results:
Log Koc= 7.93 (from MCI)
Log Koc= 5.94 (from Log Kow)
Overall, the MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results, then the Koc estimate value from MCI was selected for the environmental assessment.
According to the McCall classification scheme, this means that the above substance is immobile (Koc > 5000) on soil.
[LogKoc: 7.93]
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.
