Registration Dossier
Registration Dossier
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EC number: 201-961-0 | CAS number: 90-02-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Study period:
- 18 February 2022
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: Justification of Koc value is determined using calculation from the Technical Guidance Document in a weight of evidence approach.
- Remarks:
- Justification of Koc value is determined using calculation from the Technical Guidance Document in a weight of evidence approach.
- Justification for type of information:
- 1. SOFTWARE
Not applicable. Calculation method from the Technical Guidance Document (2003), reported as a usable valid model by ECHA, which fulfilled all OECD principles
2. MODEL (incl. version number)
Not applicable. Calculation method from the Technical Guidance Document (2003), reported as a usable valid model by ECHA, which fulfilled all OECD principles
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc1ccccc1C=O
log Kow = 1.66 (OECD 107, 1996)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Adsorption coefficient (Koc).
- Unambiguous algorithm: 19 models have been developed for different chemical classes (see table 4 of the TGD part III).The chemical class “predominantly hydrophobics” is defined as compounds containing only carbon, hydrogen and halogen (F, Cl, Br, I) atoms, “nonhydrophobic chemicals” being all chemicals that cannot be classified as predominantly hydrophobics. Fourteen class-specific QSAR models were produced for all nonhydrophobic classes of chemicals, in order to give more appropriate equations. The test substance is considered nonhydrophobics. The corresponding equation is log Koc = 0.52*log Kow + 1.02
- Defined domain of applicability: The applicability domain of the sorption models developed by Sablji C and Güsten (1995) depends on the considered chemical class, and is based on logKow range (see table 5 of the TGD part III). The substance is within the validity domain of nonhydrophobics.
- Appropriate measures of goodness-of-fit and robustness and predictivity: For nonhydrophobics: n (number of data) = 390; R2 (correlation coefficient) = 0.63; s.e. (standard error of estimate) = 0.56.
- Mechanistic interpretation:No data
5. APPLICABILITY DOMAIN
See above. - Principles of method if other than guideline:
- Calculations based on structure activity.
- GLP compliance:
- no
- Specific details on test material used for the study:
- No additional information
- Test temperature:
- Not applicable
- Details on sampling:
- Not applicable
- Details on matrix:
- Not applicable
- Details on test conditions:
- Not applicable
- Computational methods:
- Not applicable
- Key result
- Type:
- Koc
- Value:
- 76.42 L/kg
- Remarks on result:
- other: TGD, 2003, part III, table 4, Non hydrophobics
- Key result
- Type:
- log Koc
- Value:
- 1.88 dimensionless
- Remarks on result:
- other: TGD, 2003, part III, table 4, Non hydrophobics
- Details on results (HPLC method):
- no data
- Adsorption and desorption constants:
- not applicable
- Recovery of test material:
- not applicable
- Concentration of test substance at end of adsorption equilibration period:
- not applicable
- Concentration of test substance at end of desorption equilibration period:
- not applicable
- Details on results (Batch equilibrium method):
- not applicable
- Statistics:
- not applicable
- Validity criteria fulfilled:
- yes
- Conclusions:
- Koc value of the substance was predicted to be 76.42 L/kg. The substance is considered as highly mobile in soils.
- Executive summary:
Koc value of the substance has been assessed by using the TGD Part III table 4, non hydrophobics. The result is shown below:
- TGD non hydrophobics approach, log Koc =1.88, Koc (L/kg) = 76.42.
Therefore, the substance is considered as highly mobile in soils according to P.J. McCall et al., 1981.McCall P.J., Laskowski D.A., Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption coefficients of organic chemicals and their use, in environmental fate analysis”, in Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC,Washington DC.
- Endpoint:
- adsorption / desorption, other
- Remarks:
- (Q)SAR calculated endpoint
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 25th January 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
Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11.
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: O=Cc(c(O)ccc1)c1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to attached justification.
5. APPLICABILITY DOMAIN
Please refer to attached justification.
6. ADEQUACY OF THE RESULT
Please refer to attached justification. - Qualifier:
- according to guideline
- Guideline:
- other: ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- The prediction of Koc for the registered substance was performed using the model KOCWIN v.2.00 (September 2008). The KOCWIN program estimates the organic carbon-normalised sorption coefficient for soil and sediment using two different models: the first based on the Sabljic molecular connectivity index and the second a QSAR applied to a measured log Kow value for the substance (attributed to McCall et al., 1981).
- Software tool(s) used including version:
Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11.
- Model(s) used:
KOCWIN v2.00 - GLP compliance:
- no
- Remarks:
- not relevant
- Specific details on test material used for the study:
- SMILES: O=Cc(c(O)ccc1)c1
Log Kow=1.66 - Key result
- Type:
- log Koc
- Value:
- 1.781 dimensionless
- Remarks on result:
- other: QSAR based on KOCWIN v2.00 log KOW method: see QPRF for justification as key value.
- Key result
- Type:
- Koc
- Value:
- 60.38 L/kg
- Remarks on result:
- other: QSAR based on KOCWIN v2.00 log KOW method: see QPRF for justification as key value.
- Key result
- Type:
- log Koc
- Value:
- 1.162 dimensionless
- Remarks on result:
- other: QSAR based on KOCWIN v2.00 MCI method.
- Key result
- Type:
- Koc
- Value:
- 14.53 L/kg
- Remarks on result:
- other: QSAR based on KOCWIN v2.00 MCI method.
- Conclusions:
- KOCWIN predicts a logKOC value of 1.1623 (KOC =14.53 L/kg) for the registered substance, based on the first-order Sabljic molecular connectivity index (MCI), and a logKOC value of 1.7809 (KOC=60.38 L/kg) based on the log Kow methodology using the experimental value (1.66) as input in the model. KOC may vary significantly with pH.
- Executive summary:
The adsorption coefficient (KOC) of the registered substance was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient of the registered substance, based on the first-order Sablljic molecular connectivity index is 14.53 L/kg.
Additionally, log Kow methodology predicted a KOC value of 60.38 L/kg, calculated from an experimentally measured log Kow value for the registered substance that was used as an input into the QSAR model.
Referenceopen allclose all
Table 1: KOC predictions for the test substance obtained with KOCWIN v.2.00
KOCWIN v2.00 | |
test substance; SMILES: O=Cc(c(O)ccc1)c1 | |
Method 1: Sabljic molecular connectivity index | |
KOC(L/kg): | 14.53 |
Method 2: log Kow methodology determined from KOWWIN estimated values | |
KOC(L/kg): | 60.38 |
Note: KOCmay vary significantly with pH. | |
Description of key information
log Koc = 1.57; Koc = 37 L/kg; Geometric mean of QSAR predictions (KocWin MCI-method, KocWin LogKow method, TGD).
Key value for chemical safety assessment
- Koc at 20 °C:
- 37
Additional information
According to the Koc value of 37 L/kg, Salicylaldehyde is very highly mobile in soils (McCall et al. 1981) and has a low adsorption to soil and sediment.
McCall P.J., Laskowski D.A., Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption coefficients of organic chemicals and their use, in environmental fate analysis”, in Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC,Washington DC.
Range of Koc | Mobility class |
0-50 | Very high |
50-150 | High |
150-500 | Medium |
500-2000 | Low |
2000-5000 | Slightly |
>5000 | Immobile |
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