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EC number: 246-325-3 | CAS number: 24577-34-2
- 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: screening
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- other:
- Justification for type of information:
- The study does not need to be conducted because the HPLC method is not technically feasible for the organotin substances. On this basis, adsorption/desorption testing has been omitted.
The adsorption coefficient of the test material was calculated using KOCWIN v2.00 2000 U.S. Environmental Protection Agency. Given that the substance is within the Molecular Weight range of the training set compounds, the prediction is considered to be acceptable.
The adsorption Koc of the test material was estimated to be 1857000 L/kg. - Endpoint:
- adsorption / desorption, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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
EPI Suite Version 4.11
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCC(CC)C(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)C(CCCC)CC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Estimation Using Molecular Connectivity Index
PCKOCWIN (version 1) estimated Koc solely with a QSAR utilizing Molecular Connectivity Index (MCI). This QSAR estimation methodology is described completely in a journal article (Meylan et al, 1992) and in a report prepared for the US EPA (SRC, 1991). PCKOCWIN (version 2) utilizes the same methodology, but the QSAR has been re-regressed using a larger database of experimental Koc values that includes many new chemicals and structure types.
- QSAR Derivation
The same methodology as described in (Meylan et al, 1992) was used to develop the QSAR equations utilizing Molecular Connectivity Index (MCI). Two separate regressions were performed. The first regression related log Koc of non-polar compounds to the first-order MCI. As noted above, non-polar compounds are now designated as "compounds having no correction factors" which simply means the MCI descriptor alone can adequately predict the Koc. Measured log Koc values were fit to a simple linear equation of the form:
log Koc = a MCI + b
where a and b are the coefficients fit by least-square analysis. Correction factors are specific chemical classes or structural fragments. The regression coefficients were derived via multiple linear regression of the correction descriptors to the residual error of the prediction from the non-polar equation.
- Results Using Molecular Connectivity Index
The equation derived by the non-polar (no correction factor) regression is:
log Koc = 0.5213 MCI + 0.60
(n = 69, r² = 0.967, std dev = 0.247, avg dev = 0.199)
for comparison, the previous version of PCKOCWIN used a very similar equation:
log Koc = 0.53 MCI + 0.62
Adding in the correction factor regression yields the final MCI equation:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients from Appendix D multiplied by the number of times (N) that factor is counted for the structure.
- Estimation Using Log Kow
A traditional method of estimating soil adsorption Koc involves correlations developed with log octanol-water partition coefficient (log Kow) (Doucette, 2000). Since an expanded experimental Koc database was available from the new MCI regression, it was decided to develop a log Kow estimation methodology that was potentially more accurate than existing log Kow QSARs for diverse structure datasets.
Effectively, the new log Kow methodology simply replaces the MCI descriptor with log Kow and derives similar equations. The derivation uses the same training and validation data sets. The training set is divided into the same non-polar (no correction factors) and correction factor sets. The same correction factors are also used.
Separate equations correlating log Koc with log Kow were derived for nonpolar and polar compounds because it was statistically more accurate to do so than to use the approach taken with the MCI-based method. The equation derived by the non-polar (no correction factor) regression is:
log Koc = 0.8679 Log Kow - 0.0004
(n = 68, r2 = 0.877, std dev = 0.478, avg dev = 0.371)
One non-polar compound was removed from the regression (hexabromobiphenyl) because it was the only compound without a recommended experimental log Kow and the accuracy of its estimated log Kow (9.10) is suspect. This equation is used for any compound having no correction factors.
For the multiple-linear regression using correction factors, log Kow was included as an individual descriptor. For compounds having correction factors, the equation is:
log Koc = 0.55313 Log Kow + 0.9251 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients from Appendix D multiplied by the number of times (N) that factor is counted for the structure.
5. APPLICABILITY DOMAIN
The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights:
Minimum MW: 32.04
Maximum MW: 665.02
Average MW: 224.4
Validation Molecular Weights:
Minimum MW: 73.14
Maximum MW: 504.12
Average MW: 277.8
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log Koc estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient or correction factor was developed. These points should be taken into consideration when interpreting model results.
6. ADEQUACY OF THE RESULT
Given that the substance is within the Molecular Weight range of the training set compounds, the prediction is considered to be acceptable. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- May/July 2008
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- - Molecular weight: 631.57
- Type:
- Koc
- Value:
- 1 857 000 L/kg
- Conclusions:
- The adsorption Koc of the test material was estimated to be 1857000 L/kg.
- Executive summary:
The adsorption coefficient of the test material was calculated using KOCWIN v2.00 2000 U.S. Environmental Protection Agency. Given that the substance is within the Molecular Weight range of the training set compounds, the prediction is considered to be acceptable.
The adsorption Koc of the test material was estimated to be 1857000 L/kg.
Referenceopen allclose all
KOCWIN v2.00 Results
Koc Estimate from MCI:
First Order Molecular Connectivity Index: 17.928
Non-Corrected Log Koc (0.5213 MCI + 0.60): 9.9455
Fragment Correction(s): 2 Misc (C=O) Group (aliphatic attach): -3.2093
Corrected Log Koc : 6.7362
Estimated Koc: 5.447e+006 L/kg
Koc Estimate from Log Kow:
Log Kow (Kowwin estimate): 10.49
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 6.7274
Fragment Correction(s): 2 Misc (C=O) Group (aliphatic attach): -0.4586
Corrected Log Koc: 6.2689
Estimated Koc: 1.857e+006 L/kg
Description of key information
The study does not need to be conducted because the HPLC method is not technically feasible for the organotin substances. On this basis, adsorption/desorption testing has been omitted.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 857 000
Additional information
QSAR
The adsorption coefficient of the test material was calculated using KOCWIN v2.00 2000 U.S. Environmental Protection Agency. Given that the substance is within the Molecular Weight range of the training set compounds, the prediction is considered to be acceptable.
The adsorption Koc of the test material was estimated to be 1857000 L/kg.
[LogKoc: 6.27]
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