Registration Dossier
Registration Dossier
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EC number: 203-737-8 | CAS number: 110-12-3
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 06 JAN 2020, recalculated using the new model on 06 OCT 2022
- 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
OECD QSAR toolbox v4.5
2. MODEL (incl. version number)
KOCWIN v2.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)CCC(C)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to QMRF attached under 'Attached justification'
5. APPLICABILITY DOMAIN
please refer to attached QPRF attached under 'Attached justification' - Guideline:
- other: ECHA Guidance R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used:
KOCWIN v2.01
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification' - Type of method:
- other: QSAR (EPISUITE KOCWIN based on logKow)
- Media:
- other: Soils and Sediments
- Specific details on test material used for the study:
- CC(C)CCC(C)=O
- Type:
- log Koc
- Value:
- 2.16 dimensionless
- Remarks on result:
- other: estimated using the logKow method (EPIWIN - KOCWIN)
- Type:
- Koc
- Value:
- 144 L/kg
- Remarks on result:
- other: estimated using the logKow method (EPIWIN - KOCWIN)
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Koc was determined to be 144 L/kg (log Koc 2.16) using KOCWIN v2.01 (logKow method).
- Executive summary:
The Koc was determined using KOCWIN v2.01 (logKow method). It revealed a value of 144 L/kg (log Koc 2.16).
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 18 FEB 2010
- 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
Algorithm-ACD, Advanced Chemistry Development, Inc., Toronto, CA.
2. MODEL (incl. version number)
LogP Web Service, Version 8.02, (2009)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)CCC(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Prediction is made using fragmental correction method. Regressions are used to establish equations.
Model algorithm/equations are proprietary to ACDLabs.
ACD labs uses a training set of >5000 compounds. The model is validated by a dataset of more than 6000 compounds.
5. APPLICABILITY DOMAIN
not specified - Guideline:
- other: ECHA Guidance R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: Algorithm-ACD, Advanced Chemistry Development, Inc., Toronto, CA.
- Model(s) used: LogP Web Service, Version 8.02, (2009)
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information', - Media:
- other: soils/sediments
- Specific details on test material used for the study:
- CC(=O)CCC(C)C
- Type:
- log Koc
- Value:
- 2.3 dimensionless
- Validity criteria fulfilled:
- yes
- Conclusions:
- logKOC value of 2.3 at 25 °C was determined by the QSAR model ACDLabs.
- Executive summary:
The adsorption/desorption (Log Koc) was estimated using the ACDLabs model. This yielded a logKOC value of 2.3 at 25 °C.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 06 JAN 2020, recalculated using the new model on 06 OCT 2022
- 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
OECD QSAR toolbox v4.5, EPI Suite v4.11
2. MODEL (incl. version number)
KOCWIN v2.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)CCC(C)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to QMRF attached under 'Attached justification'
5. APPLICABILITY DOMAIN
please refer to attached QPRF attached under 'Attached justification' - Guideline:
- other: ECHA Guidance R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: KOCWIN v2.01
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification' - Type of method:
- other: QSAR (EPISUITE KOCWIN MCI)
- Media:
- other: soils/sediments
- Specific details on test material used for the study:
- CC(C)CCC(C)=O
- Type:
- log Koc
- Value:
- 1.36 dimensionless
- Remarks on result:
- other: estimated using the MCI method (EPIWIN - KOCWIN)
- Type:
- Koc
- Value:
- 22.96 L/kg
- Remarks on result:
- other: estimated using the MCI method (EPIWIN - KOCWIN)
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Koc was determined to be 22.96 L/kg (log Koc 1.96) using KOCWIN v2.01 (MCI method).
- Executive summary:
The Koc was determined using KOCWIN v2.01 (MCI method). It revealed a value of 22.96 L/kg (log Koc 1.96).
Referenceopen allclose all
Koc Estimate from Log Kow: -------------------------
Log Kow (User entered ) ......................... : 1.88
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.9650
Fragment Correction(s): 1 Ketone (-C-CO-C-) ................... : 0.1956
Corrected Log Koc .................................. : 2.1606
Estimated Koc: 144.7 L/kg
KOCWIN Program (v2.01) Results: ==============================
SMILES : O=C(CCC(C)C)C
CHEM : 2-Hexanone, 5-methyl-
MOL FOR: C7 H14 O1
MOL WT : 114.19
--------------------------- KOCWIN v2.01 Results --------------------------- Koc Estimate from MCI: --------------------- First Order Molecular Connectivity Index ........... : 3.626
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.4900
Fragment Correction(s): 1 Ketone (-C-CO-C-) ................... : -1.1290
Corrected Log Koc .................................. : 1.3610 Estimated
Koc: 22.96 L/kg
Description of key information
Estimation of adsorption/desorption (Log Koc) from three different QSAR models.
Key value for chemical safety assessment
- Koc at 20 °C:
- 22.96
Additional information
The adsorption/desorption (Log Koc) was estimated using three different QSAR models. The ACDLabs model yielded a value of 2.3, at 25 °C. Using a Log Kow input value of 1.88, EPISUITE-KOCWIN yielded a value of 2.16 (corresponding to an estimated Koc of 144.7 L/kg), at 25 °C. Using the EPISUITE Molecular Connectivity Index Model, a value of 1.36 (corresponding to an estimated Koc of 22.96 L/kg), at 25 °C, was obtained.
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