Registration Dossier
Registration Dossier
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EC number: 223-055-4 | CAS number: 3710-84-7
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- 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:
- See enclosed files
Data source
Referenceopen allclose all
- Reference Type:
- publication
- Title:
- pkCSM: predicting small-molecule pharmacokinetic properties using graph-based signatures
- Author:
- Pires DEV, Blundell TL and Ascher DB
- Year:
- 2 015
- Bibliographic source:
- Journal of Medicinal Chemistry, 58 (9):4066–4072
- Reference Type:
- other: web site
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
- Objective of study:
- absorption
- distribution
- excretion
- metabolism
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on IR&CSA, Chapter R.14, Occupational exposure assessment Update to change the scope of the guidance from exposure estimation to exposure assessment
- Version / remarks:
- August 2016
- Principles of method if other than guideline:
- pkCSM uses graph-based signatures to develop predictive models of central ADME properties. pkCSM performs as well or better than current methods.
Test material
- Reference substance name:
- N,N-diethylhydroxylamine
- EC Number:
- 223-055-4
- EC Name:
- N,N-diethylhydroxylamine
- Cas Number:
- 3710-84-7
- Molecular formula:
- C4H11NO
- IUPAC Name:
- N,N-diethylhydroxylamine
- Test material form:
- liquid
1
- Specific details on test material used for the study:
- SMILES:
C(C)N(O)CC
Results and discussion
Main ADME resultsopen allclose all
- Type:
- absorption
- Results:
- Intestinal absorption (human): 92.784%
- Type:
- distribution
- Results:
- VDss (human) (log L/kg): 0.242
- Type:
- distribution
- Results:
- Fraction unbound (human) : 0.382
- Type:
- distribution
- Results:
- BBB permeability (log BB): 0.571
- Type:
- distribution
- Results:
- CNS permeability (log PS): -3.485
- Type:
- excretion
- Results:
- Total Clearance (log ml/min/kg): 1.602
- Type:
- excretion
- Results:
- Renal OCT2 substrate: no
Any other information on results incl. tables
Property |
Model Name |
Predicted Value |
Unit |
Absorption |
Water solubility |
-0.005 |
Numeric (log mol/L) |
Absorption |
Caco2 permeability |
1.469 |
Numeric (log Papp in 10-6cm/s) |
Absorption |
Intestinal absorption (human) |
100 |
Numeric (% Absorbed) |
Absorption |
Skin Permeability |
-2.866 |
Numeric (log Kp) |
Absorption |
P-glycoprotein substrate |
Yes |
Categorical (Yes/No) |
Absorption |
P-glycoprotein I inhibitor |
No |
Categorical (Yes/No) |
Absorption |
P-glycoprotein II inhibitor |
No |
Categorical (Yes/No) |
Distribution |
VDss (human) |
-0.102 |
Numeric (log L/kg) |
Distribution |
Fraction unbound (human) |
0.751 |
Numeric (Fu) |
Distribution |
BBB permeability |
0.053 |
Numeric (log BB) |
Distribution |
CNS permeability |
-2.859 |
Numeric (log PS) |
Metabolism |
CYP2D6 substrate |
No |
Categorical (Yes/No) |
Metabolism |
CYP3A4 substrate |
No |
Categorical (Yes/No) |
Metabolism |
CYP1A2 inhibitior |
No |
Categorical (Yes/No) |
Metabolism |
CYP2C19 inhibitior |
No |
Categorical (Yes/No) |
Metabolism |
CYP2C9 inhibitior |
No |
Categorical (Yes/No) |
Metabolism |
CYP2D6 inhibitior |
No |
Categorical (Yes/No) |
Metabolism |
CYP3A4 inhibitior |
No |
Categorical (Yes/No) |
Excretion |
Total Clearance |
0.522 |
Numeric (log ml/min/kg) |
Excretion |
Renal OCT2 substrate |
No |
Categorical (Yes/No) |
Toxicity |
AMES toxicity |
No |
Categorical (Yes/No) |
Toxicity |
Max. tolerated dose (human) |
1.133 |
Numeric (log mg/kg/day) |
Toxicity |
hERG I inhibitor |
No |
Categorical (Yes/No) |
Toxicity |
hERG II inhibitor |
No |
Categorical (Yes/No) |
Toxicity |
Oral Rat Acute Toxicity (LD50) |
2.384 |
Numeric (mol/kg) |
Toxicity |
Oral Rat Chronic Toxicity (LOAEL) |
1.466 |
Numeric (log mg/kg_bw/day) |
Toxicity |
Hepatotoxicity |
No |
Categorical (Yes/No) |
Toxicity |
Skin Sensitisation |
No |
Categorical (Yes/No) |
Toxicity |
T.Pyriformistoxicity |
-0.937 |
Numeric (log ug/L) |
Toxicity |
Minnow toxicity |
2.611 |
Numeric (log mM) |
Applicant's summary and conclusion
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