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EC number: 924-669-1 | CAS number: -
- 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
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2018-02-15
- Reliability:
- 1 (reliable without restriction)
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- ECHA Guidance on QSAR R.6
- Principles of method if other than guideline:
- Calculation of aqueous hydrolysis rate constant. Software used: SRC HYDROWIN v2.00
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: CO[Si](CCCSC(=O)NCCCCCCNC(=O)N(CCCCCC\N=C=O)C(=O)NCCCCCCC\N=C=O)(OC)OC
- Key result
- Temp.:
- 25 °C
- DT50:
- < 10 min
- Type:
- (pseudo-)first order (= half-life)
- Remarks on result:
- other: Kb half-life; The substance is within the applicability domain of the model.
- Validity criteria fulfilled:
- yes
- Conclusions:
- Using HYDROWIN v2.00 the hydrolysis half life of the test item was calculated to be <10 min even at low pH. The substance is within the applicability domain of the model.
- Executive summary:
The aqueous hydrolysis half life was calculated using HYDROWIN v 2.00 as part of EPISuite v4.11 from US Environmental Protection Agency. The hydrolysis half life of the test item was calculated to be <10 min even at low pH (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descriped using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- hydrolysis
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2016-08-11
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with national standard methods
- Justification for type of information:
- QSAR calculation was performed as supporting information. HYDROWIN gave the following prediction regarding hydrolysis based on the chemical structure of the test item:
"Isocyanates hydrolyze readily in water to yield a carbamic acid, which decarboxylates to produce CO2 and an amine; the latter immediately reacts with more isocyanate to yield a disubstituted urea. The hydrolysis rate increases with electron-withdrawing substituents. Steric hindrance also influences hydrolysis rate; aliphatic isocyanate rates are:
primary > secondary > tertiary (Ullmann's Encycl, A14:611-613). Even at low pHs, hydrolysis Half-Life < 10 minutes (25 deg C) Experimental Hydrolysis Half-Lifes (HSDB, 2007):
Methyl isocyanate: 9 minutes (25 deg C)
Phenyl isocyanate: 55 seconds (water/dioxane solution)
Hydrolysis of alkoxysilanes is both acid and base-catalyzed (Osterholtz and Pohl, 1992; Mill and Tse, 1989). Rates are slowest near pH7."
Once the Isocyanate group is hydrolyzed, the resulting structures are predicted to be hydrolytically stable or having hydrolytical half-lives of > 100 days. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The substance solubility and degradation in water was analytically investigated.
- GLP compliance:
- yes
- Remarks:
- In house data according to GLP-like accepted national standards.
- Specific details on test material used for the study:
- SMILES: CO[Si](CCCSC(=O)NCCCCCCNC(=O)N(CCCCCC\N=C=O)C(=O)NCCCCCCC\N=C=O)(OC)OC
- Radiolabelling:
- no
- Analytical monitoring:
- yes
- Details on sampling:
- - Sampling intervals for the parent/transformation products: Three and fifteen days after preparation of the aqueous suspension a mass spectrum was recorded
- Other observation, if any: initially an aqueous suspension in water was observed. Gradually the suspension became clear within 5-7 days while a white solid matter was formed at the bottom and the wall of the glass vial. - Number of replicates:
- 3
- Positive controls:
- no
- Negative controls:
- no
- Transformation products:
- yes
- No.:
- #1
- No.:
- #2
- No.:
- #3
- Key result
- Remarks on result:
- not determinable because of methodological limitations
- Executive summary:
The test item is a reaction product of Hexamethylene diisocyanate, oligomers with Mercaptopropyltrimethoxysilane. The sample was tested in water for environmental behavior. Therefore, it is essential to know whether the sample will react in presence of water to polymeric components. The test item formed initially an aqueous suspension in water. Gradually the suspension became clear within 5-7 days while a white solid matter was formed at the bottom and the wall of the glass vial. Three days after preparation of the aqueous suspension a mass spectrum was recorded. Basically hydrolyzed Hexamethylene diisocyanate, oligomers (-2CO2) and adducts with Mercaptopropyltrimethoxysilane (- MeOH) were found in the clear aqueous solution. The measurement was repeated after 15 days. The mass spectra indicate no significant difference.
Referenceopen allclose all
Hydrolyzable Function detected: Isocyanates
-N=C=O
Isocyanates hydrolyze readily in water to yield a carbamic acid, which decarboxylates to produce CO2 and an amine; the latter immediately reacts with more isocyanate to yield a disubstituted urea. The hydrolysis rate increases with electron-withdrawing substituents. Steric hindrance also influences hydrolysis rate; aliphatic isocyanate rates are:
primary > secondary > tertiary (Ullmann's Encycl, A14:611-613).
Even at low pHs, hydrolysis Half-Life < 10 minutes (25 °C)
Experimental Hydrolysis Half-Lifes (HSDB, 2007):
Methyl isocyanate: 9 minutes (25 °C)
Phenyl isocyanate: 55 seconds (water/dioxane solution)
Hydrolyzable Function detected: Alkoxysilanes
[Si]-(O-alkyl)
Hydrolysis of alkoxysilanes is both acid and base-catalyzed (Osterholtz and Pohl, 1992; Mill and Tse, 1989). Rates are slowest near pH 7.
Experimental hydrolysis half-lives for various alkoxysilanes are as follows (25 °C) (Osterholtz and Pohl, 1992; Mill and Tse, 1989):
pH 4: 1.1 to 24 min
pH 5: 13 to 155 min
pH 7: 28 to 504 min
pH 9: 0.04 to 340 min
Experimental alkoxysilane data are available in the HYDRO on-line User Guide (help file).
Hydrolyzable Function detected: Thiocarbamate
-C-S-C(=O)-N-C
The common thiocarbamate function hydrolyzes very slow at environmental pHs with half-lives greater than 100 days.
Experimental Half-Lives (Pesticide Manual, 2003; UDSA Pesticide DB):
Butylate (CAS 2008-41-5): pH 5 - pH 9: 630 days (25 °C)
Diallate (CAS 2303-16-4): pH 7: 1607 days
Pebulate (CAS 1114-71-2): pH 4 - pH 10: 11 - 12 days (40 °C), which extrapolates to > 150 days at 25 °C
Hydrolyzable Function detected: Carbonyl Urea
-N-C(=O)-N-C(=O)
Data for carbonyl urea pesticides (such as Diflubenzuron, Flufenoxuron, Lufenuron, Teflubenzuron and Triflumuron) indicate the following half-lives (25 °C):
pH 5, pH 7 30 - 500 days
pH 9 1 - 70 days
The vortex-shaked aqueous solutions of the test item were initially cloudy. Two milliliters of each solution were filtered through a 0.2 μm PTFE-membrane. As a result clear aqueous solutions were obtained. Consequently the test item forms an aqueous suspension in water. Gradually the suspensions became clear within 5-7 days while a white solid matter was formed at the bottom and the wall of the glass vial. Three days after preparation of the aqueous suspension a mass spectrum was recorded.
Basically hydrolyzed Hexamethylene diisocyanate, oligomers (-2CO2) and adducts with Mercaptopropyltrimethoxysilane(- MeOH) were found in the clear aqueous solution. The measurement was repeated after 15 days. The mass spectra indicate no significant difference.
The mass spectrum of the test item sample shows a signal at m/z = 427.33740. Based on the accurate mass measured, the chemical formula of C21H42O3N6 and 4 ring double bond equivalents (RDB) were calculated for the neutral molecule.
The mass spectrum of the test item shows a signal at m/z = 581.34979. Based on the accurate mass measured, the chemical formula of C24H52O6N6SSi and 3 ring double bond equivalents (RDB) were calculated for the neutral molecule. The mass spectrum of the test item sample shows a signal at m/z = 629.31067. Based on the accurate mass measured, the chemical formula of C25H50O7N6NaSSi+ and 5 ring double bond equivalents (RDB) were calculated for the neutral molecule. The mass spectrum of the test item sample shows a signal at m/z = 761.34100. Based on the accurate mass measured, the chemical formula of C28H60O10N6S2Si2 + and 4 ring double bond equivalents (RDB) were calculated for the neutral molecule.
Description of key information
The study cannot be conducted due to technical limitations. Based on company data the substance hydrolses rapidly. This is further supported by QSAR calculation.
Key value for chemical safety assessment
Additional information
The substance is not stable in water. Its technical function is to hydrolyse and/or polymerize rapidly upon contact with water. Thus, it was technically not feasible to develop and validate analytical method suitable to detect the substance or its hydrolysis products in water. Consequently, it is technically not feasible to conduct the study according to OECD 111 under GLP.
The test item is a reaction product of Hexamethylene diisocyanate, oligomers with Mercaptopropyltrimethoxysilane. The sample was tested in water to determine its environmental behavior as it is essential to know whether the sample will react in presence of water to polymeric components. The test item formed initially an aqueous suspension in water. Gradually the suspension became clear within 5 - 7 days while a white solid matter was formed at the bottom and the wall of the glass vial. Three days after preparation of the aqueous suspension a mass spectrum was recorded. Basically hydrolyzed Hexamethylene diisocyanate, oligomers (-2CO2) and adducts with Mercaptopropyltrimethoxysilane(- MeOH) were found in the clear aqueous solution. The measurement was repeated after 15 days. The mass spectra indicate no significant difference.
Alongside the expected polymer fractions in the water phase were detected the theoretical hydrolysis products - (3-mercaptopropyl)trimethoxysilane (MPTMS) and Methanol. According to published data (ECHA Disseminated Database) both hydrolysis products are also not hydrolytically stable. An identification of these hydrolysis products was possible only by the molecular weight in the mass spectrum. Determination using reference substances as external standard was also not possible due to their hydrolytical instability.
Additionally, a QSAR estimation using Hydrowin (v.2.0 , part of EpiSuite v.4.11) was performed and a half-life of <10 min at 25 °C for the test item was estimated.
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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