Registration Dossier
Registration Dossier
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EC number: 201-615-9 | CAS number: 85-56-3
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- estimated
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- By using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program, the values of the Koc were calculated for the test substance.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- no
- Type of method:
- other: QSAR (KOCWIN v2.00)
- Computational methods:
- By using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program, the values of the Koc were calculated for the test substance.
- Key result
- Type:
- log Koc
- Value:
- 4.245 L/kg
- Remarks on result:
- other: estimated
- Conclusions:
- Under the study conditions, the estimated Koc value of the test substance was 4.245 L/kg.
- Executive summary:
A study was conducted to determine the adsorption coefficient (Koc) of the test substance using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program (EPIWEB v 4.1). As the log Kow experimental value was determined within range of 0 to 1, the middle value of 0.5 was chosen for Koc model prediction. Under the study conditions, the estimated Koc value of the test substance was 4.245 L/kg (US EPA, 2014).
Reference
| Koc (with Kow 0.5) | ||||||||
| SMILES : c1ccc(c(c1)C(=O)c2ccc(cc2)CL)C(=O)O | ||||||||
| CHEM : Test substance | Domain evaluation | MW (Training set) | ||||||
| MOL FOR: C14 H9 CL1 O3 | MW | 260.673 | ID | 665.02 | ||||
| Koc may be sensitive to pH! | ||||||||
| --------------------------- KOCWIN v2.00 Results --------------------------- | ||||||||
| Koc Estimate from MCI: | ||||||||
| --------------------- | ||||||||
| First Order Molecular Connectivity Index ........... : 8.592 | ||||||||
| Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.0789 | ||||||||
| Fragment Correction(s): | Training set | |||||||
| * Organic Acid (-CO-OH) ............... : -1.6249 | ID | 1 | ||||||
| 1 Ketone (-C-CO-C-) ................... : -1.1290 | ID | 1 | ||||||
| Corrected Log Koc .................................. : 2.3250 | ||||||||
| Estimated Koc: 211.4 L/kg <=========== | ||||||||
| Koc Estimate from Log Kow: | ||||||||
| ------------------------- | ||||||||
| Log Kow (User entered ) ......................... : 0.50 | ||||||||
| Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.2017 | ||||||||
| Fragment Correction(s): | Training set | |||||||
| * Organic Acid (-CO-OH) ............... : -0.7694 | ID | 1 | ||||||
| 1 Ketone (-C-CO-C-) ................... : 0.1956 | ID | 1 | ||||||
| Corrected Log Koc .................................. : 0.6279 | ||||||||
| Estimated Koc: 4.245 L/kg <=========== | ||||||||
| ******************************************************************** | ||||||||
| * NOTE: * | ||||||||
| * The Koc of this structure may be sensitive to pH! The estimated * | ||||||||
| * Koc represents a best-fit to the majority of experimental values * | ||||||||
| * however, the Koc may vary significantly with pH. * | ||||||||
| ******************************************************************** | ||||||||
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 4.245
Additional information
A study was conducted to determine the adsorption coefficient (Koc) of the test substance using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program (EPIWEB v 4.1). As the log Kow experimental value was determined within range of 0 to 1, the middle value of 0.5 was chosen for Koc model prediction. Under the study conditions, the estimated Koc value of the test substance was 4.245 L/kg (US EPA, 2014).
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