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EC number: 202-075-7 | CAS number: 91-53-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
EPIWIN software by US-EPA
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES
CCOc1ccc2NC(C)(C)C=C(C)c2c1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: log Koc – soil adsorption coefficient of organic compounds
- Unambiguous algorithm: log Koc = 0.5213 MCI + 0.60 + ΣPfN
MCI – molecular connectivity index, ΣPfN - summation of the products of all applicable correction factor coefficients available in the data set multiplied by the number of times (N) that factor is counted for the structure.
- Defined domain of applicability: Currently, there is no universally accepted definition of model domain. The training set of the model contains diverse molecules, so that the fragment library is abundant. It is however possible that a compound has functional groups or other structural features that are not represented in the training set and for which no fragment coefficients were developed. Additionally, there can be more instances of a given fragment than the maximum for all training set compounds. These points should be taken into consideration while interpreting test results.
Molecular weight limits of the training set: 32 - 665 g/mol
Log Kow limits: -2.11-9.10
- Appropriate measures of goodness-of-fit and robustness and predictivity: for the statistics, training data set has been split up into two subsets: the one containing non-polar substances with no fragments subjected to corrections (i.e. those with ΣPfN = 0) and the one containing the remaining ones. For the non-polar set: N = 69 compounds, correlation coefficient R2 = 0.967, standard deviation sd = 0.247 and average deviation ad = 0.199. For the second set: N = 447 compounds, correlation coefficient R2 = 0.9, standard deviation sd = 0.34 and average deviation ad = 0.273. For the external validation data set: N = 158 compounds, correlation coefficient R2 = 0.85, standard deviation sd = 0.583 and average deviation ad = 0.459. For the 516 compounds in the training set, 93% are within 0.6 log units and 100% within 1 log unit.
- Mechanistic interpretation: The methodology and relationship between the forst order molecular connectivity index (MCI) and adsorption coefficient is outlined in the reference paper: Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992). MCI was initially successfully used to predict soil sorption coefficients for non-polar organics, and the developed new estimation method based on MCIand series of statistically derived fragment contribution factors made it useful also for the polar ones.
5. APPLICABILITY DOMAIN
Molecular weight of ca. 217.31 in molecular weight limits of the training set: 32 - 665 g/mol; log Kow of 3.39 in log Kow limits: -2.11 - 9.10; applicability domain fulfilled
6. ADEQUACY OF THE RESULT
The organic substance Quinoline, 6-ethoxy-1,2-dihydro-2,2,4-trimethyl- lies within the applicability domain with a molecular weight of 217.31 and a log Kow of 3.39; the result seems reasonable and is considered as adequate and acceptable to use this result for risk assessment purposes. - Guideline:
- other: REACH guidance on QSARs Chapter R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Type of method:
- other: QSAR calculation
- Media:
- soil
- Specific details on test material used for the study:
- SMILES: CCOc1ccc2NC(C)(C)C=C(C)c2c1
- Computational methods:
- Using the computer tool KOCWIN v2.00 by US-EPA (EPIWIN) the organic-normalized sorption coefficient for soil (soil adsorption, Koc) can be estimated. The following two different models are used: Salbjic molecular connectivity method (MCI) and the traditional method, which is based on the logPow value of the substance. In general, the MCI method is taken more seriously into account, due to the fact that it includes improved correction factors.
- Key result
- Type:
- Koc
- Value:
- 1 269 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate includes improved correction factors - most relevant
- Type:
- log Koc
- Value:
- 3.1 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate includes improved correction factors - most relevant
- Type:
- Koc
- Value:
- 1 197 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: LogPow-based estimate (traditional method)
- 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
- Remarks:
- (Scientifically accepted calculation method.)
- Conclusions:
- The study report describes a scientifically accepted calculation method for the soil absorption characteristics using the US-EPA software KOCWIN v2.00. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. The result (Koc = 1269 L/kg; log Koc = 3.1) is adequate for the regulatory purpose.
- Executive summary:
The prediction for soil adsorption property of the test substance was determined by the computer program KOCWIN v2.00 (EPIWIN software) by US-EPA .The program estimates the organic-normalized sorption coefficient for soil, which is designated as Koc. The following two models are used: the Salbjic molecular connectivity (MCI) method as well as the traditional method which is based on the logPow value of the substance.
The MCI method is taken more seriously into account, due to the fact that is includes improved correction factors, resulting in a Koc value of 1269 L/kg (corrected log Koc = 3.104).The traditional method gives a value of 1197 L/kg (corrected log Koc = 3.078).
Reference
SMILES : O(c(ccc(NC(C=C1C)(C)C)c12)c2)CC
CHEM : Quinoline, 6-ethoxy-1,2-dihydro-2,2,4-trimethyl-
MOL FOR: C14 H19 N1 O1
MOL WT : 217.31
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 7.516
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.5179
Fragment Correction(s):
1 Nitrogen to non-fused aromatic ring ... : -0.5225
1 Ether, aromatic (-C-O-C-) ........... : -0.6791
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127
Corrected Log Koc .................................. : 3.1035
Estimated Koc: 1269 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 3.87
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.0657
Fragment Correction(s):
1 Nitrogen to non-fused aromatic ring ... : -0.0216
1 Ether, aromatic (-C-O-C-) ........... : 0.0559
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218
Corrected Log Koc .................................. : 3.0782
Estimated Koc: 1197 L/kg <===========
Description of key information
Calculation with KOCWIN v2.00 (EPIWIN software by US-EPA), organic-normalized sorption coefficient (Koc): 1269 L/kg (MCI method estimation)
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 269
Additional information
The key value was determined by QSAR estimation [with KOCWIN v2.00 (EPIWIN software by US-EPA)]. The program estimates the organic-normalized sorption coefficient for soil, which is designated as Koc. The following two models are used: the Salbjic molecular connectivity (MCI) method as well as the traditional method which is based on the logPow value of the substance. The traditional method gives a value of 1197 L/kg. The MCI method is taken more seriously into account, due to the fact that it includes improved correction factors, resulting in a Koc value of 1269 L/kg (corrected log Koc = 3.1). According to these results, the substance has a potential for sorption onto soil organic matter.
[LogKoc: 3.1]
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