Registration Dossier
Registration Dossier
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EC number: 264-840-1 | CAS number: 64354-92-3
Endpoint summary
Administrative data
Link to relevant study record(s)
Description of key information
Due to lack of quantitative data, absorption rates of 100% are indicated for all three routes. Very likely this means an overestimation of the dermal absorption compared to oral route.
Available studies do not indicate a concern for bioaccumulation.
Key value for chemical safety assessment
- Bioaccumulation potential:
- low bioaccumulation potential
- Absorption rate - oral (%):
- 100
- Absorption rate - dermal (%):
- 100
- Absorption rate - inhalation (%):
- 100
Additional information
The common name for the substance3-(isodecyloxy)propiononitrileused in this dossier is Ethernitrile-C10i.
The substance Ethernitrile-C10i consists of the ethernitrile with a C10-branchedcarbon chain length.
The manufacturing of ethernitrile-C10i is a single step procedure from fatty alcohol which is reacted with acrylonitrile.
1. Physical-chemical properties
Ethernitrile-C10i has a molecular weight of211.35. The substance is aclear homogeneous liquidwith a melting point below -20ºC, and an estimated vapour 0.27 Pa at 20°C pressure (between 0.17 and 1.2 Pa, depending on exact structural configuration: MPBPWin v1.43, Syracuse Research Corp.).
No boiling point could be measured because of decomposition starting at 173°C at 1014 hPa,
The octanol-water partition coefficient (log Pow) is 3.0 (KOWWIN v1.68). The water solubility estimations vary between 9 en 45 mg/L for different estimation tools.
The substance has no ionisable atoms.
2. Data from toxicity studies and irritation studies
Ethernitrile-C10i is of low acute toxicity.The oral LD50 of Ethernitril-C10i is above 2000 mg/kg bw. There is no data available on acute toxicity via inhalation or dermal route. Profiling indicates that Ethernitrile-C10i can be expected to be very well absorbed following oral dosing. Therefore, exposures via dermal route cannot be expected to lead to higher toxicity.
Ethernitrile-C10i was found to be not irritating to the skin and minimally irritating to the eyes.
Ethernitrile-C10i is not mutagenic in the Salmonella typhimurium reverse mutation assay and in the Escherichia coli reverse mutation assay. Further information based on molecular profiling, QSAR evaluations and read-across to data available on fatty nitriles do not indicate a genotoxic potential.
There are no data from repeated dose studies. In general the QSAR do not predict much of concerns for specific toxicity. i.e. not genotoxic, not carcinogenic. Some concerns related to developmental toxicity are based on the presence of nitrile with expected effects following release of cyanide. This is however more likely a concern for smaller nitrile molecules and not much to be expected from the range of fatty nitriles. Read-across to a repeated dose/reproduction toxicity screening study (OECD 422) on Coconitrile, resulted to a NOAEL for developmental/reproduction toxicity of 250 mg/kg, based on death and poor health of the females at 1000 mg/kg. The parental NOAEL was 50 mg/kg, based on effects in clinical signs, histopathological findings stomach & adrenal glands observed at 250 mg/kg.
3. Absorption, distribution, metabolism, excretion
Information based on profiling indicates that Ethernitril-C10i is expected to be well absorbed by all routes. Profiling parameters used in the evaluation for intestinal absorption indicate high intestinal absorption.
At this stage no data are available on dermal absorption. Dependent on the solvent and concentration, up to 60% dermal absorption may be taken as a worst case for assessment purposes (value taken from the existing EU risk assessment on primary alkylamines). Due to the lack of quantitative absorption data, 100% absorption is taken as a conservative approach.
Also for inhalationno data are available on absorption, and100% is proposed as worst case.
Ethernitrile-C10i has a low vp pressure and its use is limited to industrial settings that do not involve the forming of aerosols, particles or droplets of an inhalable size. So exposure to humans via the inhalation route will be unlikely to occur.
The octanol/water partitioning coefficient is not too high, and also cross-reading to Coconitrile with higher partitioning coefficient (logPow =5) shows no increase of toxic effects following longer duration of dosing observed between dose range finding and up to about 50 days dosing in final OECD 422 study, the potential for bioaccumulation of Ethernitrile-C10i is considered to be low.
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C10i-EN |
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CAS |
64354-92-3 (C10-branched) / C10i: CAS 68584-54-3, EC: 383-411-6 |
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Physical state |
Clear homogeneous liquid at 20 °C at atmospheric pressure. |
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SMILES |
CC(C)CCCCCCCOCCC#N |
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Molecular structure |
R = C10-branched |
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Molecular formula |
C13H25NO |
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Molecular weight |
211.35 |
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Solubility: ALogPS 3.0 WSKOW v1.42 WATERNT v1.01 |
29.9 mg/L 9.207 mg/L 44.764 mg/L |
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Solubility (meas) |
unknown |
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pKa: |
No ionizable atoms found. |
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logPow (Avg Log Pow) (KOWWIN v1.68) |
3.57 3.9265 |
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Mp (EPIWIN) |
48.23°C (measured: OECD 102: ≤ -20 °C) |
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bp (EPIWIN) |
299.35 °C (measured: OECD 103:onset of decomposition 173 °C) |
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Vp (EPIWIN) (25°C) |
0.165 Pa (and 1.2 Pa for CC(C)(C)C(C)(OCCC#N)C(C)(C)C – highest branched) |
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HENRYWIN (v3.20) |
Bond Est : 6.08E-006 atm-m3/mole (6.16E-001 Pa-m3/mole) Group Est: 1.54E-006 atm-m3/mole (1.56E-001 Pa-m3/mole) |
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Reactivity |
QSAR Toolbox: alerts: - Cramer: High (Class III) - HESS: Aliphatic nitriles (Hepatotoxicity) Rank B |
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Dermal penetration coefficient Kp (est) |
0.0415 cm/hr (Dermwin v2.02) 0.0626 cm/h (SwissADME) 0.0933 cm/h (Derek) |
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Human Intestinal absorption (HIA) |
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(SwissADME): log Pow (≤5) H-acceptors (≤10) H-donors (≤5) mw≤500 D) Rotatable bonds (≤10) Atom count (20-70) PSA (≤140Å2) |
High GI absorption 3.57 2 0 211.34 10 40 (heavy: 15) 33.02 Ų |
Molecular formula, molecular weight, pKa and logD were all calculated using ChemAxon MarvinSketch (v.16.2.22).
Melting point, boiling point, vapour pressure and logPow were estimated by EPI Suite (v4.1).
Reactivity: QSAR Toolbox v.3.3.5: profiling: DNA binding (OASIS v1.1; OECD); Protein binding (OASIS v1.1; OECD)
Absorption properties:
- dermal: EpiSuite v. 4.1; (water:0.0005 cm/h): log Kp = -2.80 + 0.66 log Kow - 0.0056 MW
DEREK:: Log Kp (cm/h) = -2.72 + 0.71 Log P – 0.0061 MW
- intestinal: HIA: QSAR toolbox (version 3.3.5) (Human Intestinal Absorption)
- Avg Log Pow, Avg. solubility, adsorption http://www.swissadme.ch/index.php: Trend analysis clearly indicated molecular weight (MW), ionization state, lipophilicity, polar descriptors, and free rotatable bonds (RB) influence bioavailability
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