Registration Dossier
Registration Dossier
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EC number: 226-033-2 | CAS number: 5235-82-5
Endpoint summary
Administrative data
Link to relevant study record(s)
Description of key information
Key value for chemical safety assessment
- Bioaccumulation potential:
- no bioaccumulation potential
- Absorption rate - oral (%):
- 85
- Absorption rate - dermal (%):
- 99.5
- Absorption rate - inhalation (%):
- 75.5
Additional information
Experimental data on absorption, distribution, metabolism and excretion (ADME) are not available for 4-(3-(1-naphthylamino)propylmorpholine. To assess the ADME potential of 4-(3-(1-naphthylamino)propylmorpholine in humans, the widely accepted QSAR programs, ADMET predictor (v7.2, Simulations Plus Inc, Lancaster, CA, USA),andGastroPlus (v9.0, Simulations Plus Inc, Lancaster, CA, USA)were used.
At 1 mg/kg exposure dose level in a fed 30-year old human (70 kg),the predicted fractional absorption (Fa%) values for oral, dermal, and inhalation exposures to 4-(3-(1-naphthylamino)propylmorpholine by GastroPlus are 100%, 99.8%, and 81.7%, respectively; the predicted systemic bioavailability (F%) values for 4-(3-(1-naphthylamino)propylmorpholine from oral, dermal, and inhalation exposures are 84.7%, 99.5%, and 75.5%, respectively; the predicted Cmaxvalues are 0.251, 0.0851, and 0.130µg/mL respectively. At the dermal exposure level of 3.00 mg/kg, the predicted Cmaxis only 0.256µg/m, indicating that a dermal exposure of approximately 3.00 mg/kg is required to produce the oral Cmaxlevel of 0.251µg/mL. The predicted human plasma protein binding upon absorption for 4-(3-(1-naphthylamino)propylmorpholine is 91.4%. The volume of distribution in humans is estimated to be low (3.99 L/kg).
Based on the metabolism prediction by ADMET predictor, 4-(3-(1-naphthylamino)propylmorpholine will be metabolized to hydroxylated metabolites (by human CYP 3A4, CYP 1A2, CYP 2C19, CYP 2D6). Some of the oxazolidine ring hydroxylated metabolites will be further converted to the corresponding aldehydes. The formed hydroxylated metabolites can also be further metabolized to water soluble metabolites (such as glucuronides and sulfates), which will be mainly excreted into urine and feces. The formed aldehydes will be further metabolized to the corresponding acids which will be excreted in urine.
On the basis of low volume of distribution, and predicted metabolism and excretion, 4-(3-(1-naphthylamino)propylmorpholine is not expected to bioaccumulate in humans.
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