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EC number: 410-610-2 | CAS number: 111850-24-9 MORTRACE SB CONC.
- 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
Endpoint summary
Administrative data
Link to relevant study record(s)
- Endpoint:
- basic toxicokinetics
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2014
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- GLP compliance:
- no
- Conclusions:
- Interpretation of results (migrated information): no bioaccumulation potential based on study results
On the basis of low oral and inhalation bioavailability, low volume of distribution, and predicted metabolism and excretion, 4-(4-nitrophenylazo)-2,6-di-sec-butylphenol is not expected to bioaccumulate. - Executive summary:
Experimental data on absorption, distribution, metabolism and excretion (ADME) are not available for 4-(4-nitrophenylazo)-2,6-di-sec-butylphenol. To assess the ADME potential of 4-(4-nitrophenylazo)-2,6-di-sec-butylphenol in human, the QSAR programs. ADMET predictor, Gastro Plus (v8.5, Simulations Plus Inc, Lancaster, CA, USA), and EPI Suite (version 4.1., USEPA, USA), were used. Additionally, published literature on metabolism of some analogs (Azo dyes) of 4-(4-Nitrophenylazo)-2,6-di-sec-butylphenol were also used. The predicted fractional absorption (Fa%) values of oral and inhalation for 4-(4- nitrophenylazo)-2,6-di-sec-butylphenol in human by GastroPlus are 0.59% and 0.48%, respectively.
As 4-(4-Nitrophenylazo)-2,6-di-sec-butylphenol can be metabolized to 4-amino-2,6-di-sec-butylphenol and 4-nitroaniline in human intestine, these two metabolites were further evaluated for fraction absorption (Fa%) and bioavailability(F%) from both dermal and oral exposure routes via GastroPlus. The predicted oral Fa% for 4-amino-2,6-di-sec-butylphenol and 4-nitroaniline were 99.8% and 100%, respectively; The predicted dermal Fa% for 4-amino-2,6-di-sec-butylphenol and 4-nitroaniline were 99.7% and 97.1%, respectively; The predicted oral F% for 4-amino-2,6-di-sec-butylphenol and 4-nitroaniline were 97.9% and 97.4%, respectively; The predicted dermal F% for 4-amino-2,6-di-sec-butylphenol and 4-nitroaniline were 97.9% and 78.1%, respectively.
CYP based metabolism is predicted for 4-(4-nitrophenylazo)-2,6-di-secbutylphenol with the systemic bioavailability (F%) of both oral absorption and inhalation predicted to be 0.37% and 0.29% for 4-(4-nitrophenylazo)-2,6-di-sec-butylphenol, respectively. The dermal permeability coefficient (Kp), the dermally absorbed dose per event (DAevent), and Dermal Absorbed Dose (DAD) for 4-(4-nitrophenylazo)-2,6-di-secbutylphenol were predicted as 0.793 cm/hr, 4 .0x10-5 mg/cm²-event (duration 10.5 h, time to reach steady state 46.4 h), 4.23 μg/kg-day (70 kg adult, water contact), respectively. The predicted human plasma protein binding upon absorption for 4-(4-nitrophenylazo)-2,6- di-sec-butylphenol is 98.7%. The volume of tissue distribution in humans was estimated to be low (2.33 L/kg). Based on the metabolism information of related Azo dyes, 4-(4-nitrophenylazo)-2,6-di-secbutylphenol will be metabolized to the hydroxylated metabolites (by CYP enzymes) and the corresponding phenolic compound and nitroaliline (by Azo reduction). The formed metabolites (and parent compound) can also be further metabolized water soluble metabolites (such as glucuronides and sulfates), which will be mainly excreted into urine and feces. On the basis of low oral and inhalation bioavailability, low volume of distribution, and predicted metabolism and excretion, 4-(4-nitrophenylazo)-2,6-di-sec-butylphenol is not expected to bioaccumulate.
Reference
Description of key information
QSAR assessment of bioavailability, metabolism and bioaccumulation potential
Key value for chemical safety assessment
- Bioaccumulation potential:
- low bioaccumulation potential
- Absorption rate - oral (%):
- 1
- Absorption rate - dermal (%):
- 1
- Absorption rate - inhalation (%):
- 1
Additional information
Experimental data on absorption, distribution, metabolism and excretion (ADME) are not available for 4-(4-nitrophenylazo)-2,6-di-sec-butylphenol. To assess the ADME potential of 4-(4-nitrophenylazo)-2,6-di-sec-butylphenol in human, the QSAR programs. ADMET predictor, Gastro Plus (v8.5, Simulations Plus Inc, Lancaster, CA, USA), and EPI Suite (version 4.1., USEPA, USA), were used. Additionally, published literature on metabolism of some analogs (Azo dyes) of 4-(4-Nitrophenylazo)-2,6-di-sec-butylphenol were also used.
Absorption:
The predicted fractional absorption (Fa%) values of oral and inhalation for 4-(4- nitrophenylazo)-2,6-di-sec-butylphenol in human by GastroPlus are 0.59% and 0.48%, respectively. CYP based metabolism is predicted for 4-(4-nitrophenylazo)-2,6-di-secbutylphenol with the systemic bioavailability (F%) of both oral absorption and inhalation predicted to be 0.37% and 0.29% for 4-(4-nitrophenylazo)-2,6-di-sec-butylphenol, respectively. The dermal permeability coefficient (Kp), the dermally absorbed dose per event (DAevent), and Dermal Absorbed Dose (DAD) for 4-(4-nitrophenylazo)-2,6-di-secbutylphenol were predicted as 0.793 cm/hr, 4 .0x10-5 mg/cm²-event (duration 10.5 h, time to reach steady state 46.4 h), 4.23 μg/kg-day (70 kg adult, water contact), respectively.
4-(4-Nitrophenylazo)-2,6-di-sec-butylphenol can be metabolized to 4-amino-2,6-di-sec-butylphenol and 4-nitroaniline in human intestine and to a much lesser extent on the human skin. Consequently these two metabolites were further evaluated for fraction absorption (Fa%) and bioavailability (F%) from both dermal and oral exposure routes via GastroPlus. The predicted oral Fa% for 4-amino-2,6-di-sec-butylphenol and 4-nitroaniline were 99.8% and 100%, respectively; The predicted dermal Fa% for 4-amino-2,6-di-sec-butylphenol and 4-nitroaniline were 99.7% and 97.1%, respectively. The predicted oral F% for 4-amino-2,6-di-sec-butylphenol and 4-nitroaniline were 97.9% and 97.4%, respectively. The predicted dermal F% for 4-amino-2,6-di-sec-butylphenol and 4-nitroaniline were 97.9% and 78.1%, respectively.
In summary, prior to metabolism of the azo bond in this compound, the bioavailability via oral, inhalation and dermal routes is predicted to be very low. However once the azo bond has been reduced (either in the gut or to a lesser extent on the skin) the metabolites will be almost completely absorbed via both oral and dermal routes. Azo reduction is not known to occur in the lungs and respiratory tract due to the reliance on bacteria for this metabolic pathway to occur ex-vivo. Consequently, when comparing toxicity via the oral route to the inhalation route it must be understood that the bioavailability of parent compound and metabolites will be substantially lower than via the oral route, and toxicity would be expected to be substantially lower.
Distribution, metabolism and excretion:
The predicted human plasma protein binding upon absorption for 4-(4-nitrophenylazo)-2,6- di-sec-butylphenol is 98.7%. The volume of tissue distribution in humans was estimated to be low (2.33 L/kg). Based on the metabolism information of related Azo dyes, 4-(4-nitrophenylazo)-2,6-di-secbutylphenol will be metabolized to the hydroxylated metabolites (by CYP enzymes) and the corresponding phenolic compound and nitroaliline (by Azo reduction). The formed metabolites (and parent compound) can also be further metabolized water soluble metabolites (such as glucuronides and sulfates), which will be mainly excreted into urine and feces.
Bioaccumulation potential:
On the basis of low oral and inhalation bioavailability, low volume of distribution, and predicted metabolism and excretion, 4-(4-nitrophenylazo)-2,6-di-sec-butylphenol is not expected to bioaccumulate.
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