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EC number: 400-600-6 | CAS number: 71868-10-5 ACETOCURE 97; GENOCURE*PMP; IGM 4817; IRGACURE 907; SPEEDCURE 97
- 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
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Referenceopen allclose all
- Reference Type:
- publication
- Title:
- In silicon models for the prediction of dose-dependent human hepatotoxicity
- Author:
- Ailan Cheng, Steven L. Dixon
- Year:
- 2 003
- Bibliographic source:
- Journal of Computer-Aided Molecular Design
- Reference Type:
- publication
- Title:
- Investigation of classification methods for the prediction of activity in diverse chemical libraries
- Author:
- Steven L. Dixon, Hugo O. Villar
- Year:
- 1 999
- Bibliographic source:
- Journal of Computer-Aided Molecular Design
- Reference Type:
- publication
- Title:
- Predicting the Genotoxicity of Secondary and Aromatic Amines Using Data Subsetting To Generate a Model Ensemble
- Author:
- Brian E. Mattioni, Gregory W. Kauffman, Peter C. Jurs
- Year:
- 2 003
- Bibliographic source:
- Journal of Chemical Information and Computer Science
- Reference Type:
- publication
- Title:
- Prediction of Aqueous Solubility of a Diverse Set of Compounds Using Quantitative Structure-Property Relationships
- Author:
- Ailan Cheng, Kenneth M.Merz, Jr.
- Year:
- 2 003
- Bibliographic source:
- Journal of Medicinal Chemistry
- Reference Type:
- publication
- Title:
- One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation
- Author:
- Steven L. Dixon, Kenneth M. Merz, Jr.
- Year:
- 2 001
- Bibliographic source:
- Journal of Medicinal Chemistry
- Reference Type:
- publication
- Title:
- Prediction of Drug Absorption Using Multivariate Statistics
- Author:
- William J. Egan, Kenneth M. Merz, Jr., John J.Baldwin
- Year:
- 2 000
- Bibliographic source:
- Journal of Medicinal Chemistry
- Reference Type:
- publication
- Title:
- Use of Robust Classification Techniques for the Prediction of Human Cytochrome P450 2D6 Inhibition
- Author:
- Roberta G. Susnow, Steven L. Dixon
- Year:
- 2 003
- Bibliographic source:
- Journal of Chemistry Information and Computer Science
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.7c, May/July 2008
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 2-methyl-1-(4-methylthiophenyl)-2-morpholinopropan-1-one
- EC Number:
- 400-600-6
- EC Name:
- 2-methyl-1-(4-methylthiophenyl)-2-morpholinopropan-1-one
- Cas Number:
- 71868-10-5
- Molecular formula:
- C15H21NO2S
- IUPAC Name:
- 2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one
- Details on test material:
- CC(N1CCOCC1)(C)C(C2=CC=C(SC)C=C2)=O
Both descriptors of AlogP value of 2.601 and PSA value of 29.583 were used for the ADME descriptors model.
Constituent 1
Results and discussion
Toxicokinetic / pharmacokinetic studies
- Details on absorption:
- The substance has a good human intestine absorption or respiration tract absorption.
The physico-chemical properties of the substance are listed as follows: water solubility is 17.9mg/L, logP is 3.09, MW is 279.40g/mol, and its particle size distribution is from approximately 0.3 microm to 125 microm, Mass Median Diameter is 22.1microm. It is concluded from the above that the substance has good human intestine absorption or respiration tract absorption. - Details on distribution in tissues:
- The substance has a lower volume of distribution in the human body with the plasma protein binding more than 95%, which has less capability of distributing in tissues in body.
Transfer into organs
- Test no.:
- #1
- Transfer type:
- blood/brain barrier
- Observation:
- distinct transfer
- Details on excretion:
- This compound may be favourable for urinary excretion due to its low molecular weight (below 300), good water solubility.
Metabolite characterisation studies
- Metabolites identified:
- no
- Details on metabolites:
- The substance is unlikely to cause dose-dependent liver injuries and may not be metabolized in liver.
Any other information on results incl. tables
validity of model:
1. Defined endpoint: Toxicokinetics
2. Unambiguous algorithm:
(1)Absorption: Pattern recognition model(2)Aqueous Solubility: Multiple linear regressions and genetic algorithms were used to develop the models.
log(Sw)=-0.7325*<AlogP98>-0.4985*<HBD>*<HBA>-0.5172*<Zagreb>-0.0780*<S_aaaC>+0.1596*<Rotlbonds>+ 0.2057*<HBD>+0.1834*<S_sOH>+ 0.2539*<Wiener>
(3)Blood Brain Barrier: A regression model to predict logBB values was derived from a training set of 102 compounds and a test set of 86 compounds.
(4)Plasma Protein Binding: Predictions are based on the similarity between the candidate molecule and two sets of marker molecules
(5)CYP2D6 Binding: an ensemble recursive partitioning model
(6) Hepatotoxicity: an ensemble recursive partitioning model.3. Applicability domain: For small molecules, particularly the MW<500.
4. Statistics characteristics:
(1)Absorption:The correct predictivity about the external validation are as follows: (1)Physician’s Desk Reference (PDR): 87.4% of 438 orally delivered compounds; (2) World Drug Index: 82.9% of 8504 with USAN or INN; (3) Comprehensive Medicinal Chemistry: 83.5% of 5836 filtered by class; (4) Pharmacopeia’s Caco-2 data (446 compounds with low, moderate, and high permeability (i.e., Papp), used in many PCOP Labs collaborative projects): a) Moderate/High Papp: 91.5% of compounds lie within 99% ellipse; b) Low Papp: 20.6% of compounds lie within 95% ellipse.
(2)Aqueous Solubility:The test set consisted of 34 compounds, and the regression statistics are R2=0.88 and standard deviation=0.79. A validation test consisting of 1615 compounds from the PDR, Comprehensive Medicinal Chemistry database (CMC), and other sources was also performed. Results yield and overall RMSE (SD) of 1.0.
(3)Blood Brain Barrier: Further testing against a collection of 124 compounds with known logBB values yielded an R2=0.889 and SD=0.306.
(4)Plasma Protein Binding: N/A
(5)CYP2D6 Binding:True Positive = 10/10, Sensitivity = 100%; True Negative = 31/41, Specificity = 76%; Total accuracy=41/51, Q=80%.
(6)Hepatotoxicity: True Positive = 16/23, Sensitivity = 70%; True Negative = 28/31, Specificity = 90%; Total accuracy=44/54, Q=81%. t hepatotoxicity.5. Mechanistic interpretation: These admet descriptors model maily related the descriptors AlogP and polar surface area.
Applicant's summary and conclusion
- Conclusions:
- The substance 2-methyl-1-(4-methylthiophenyl)-2-morpholinopropan-1-one was predicted to has no bioaccumulation potential. The prediction of submodels are listed as follows:
The HIA model indicate that the substance has a good human intestine absorption. The model of plasma protein binding and another blood brain barrier indicate that the substance has a lower volume of distribution in the human body and can across blood-brain barrier and access to central nervous system. The substance is unlikely to cause dose-dependent liver injuries and may not be metabolized in liver as a result of the hepatotoxicity model and CYP2D6 inhibitor model. Because of its lower molecular weight and good water solubility, the substance is favourable for urinary excretion.
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