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EC number: 203-207-6 | CAS number: 104-49-4
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in chemico
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- 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:
- 1. SOFTWARE
QSAR Toolbox 4.0
2. MODEL (incl. version number)
Protein binding alerts for skin sensitization by OASIS v1.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C=Nc1ccc(cc1)N=C=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Skin Sensitization
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 6 values, 6 of them (100%) equal to predicted value Prediction confidence is measured by the p-value: 0.0313
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: log Kow (calculated)
- Similarity with analogues in the training set: The prediction is based on 6 values, 6 of them (100%) equal to predicted value
Prediction confidence is measured by the p-value: 0.0313
- Other considerations (as appropriate):
6. ADEQUACY OF THE RESULT
The substance is in the Annex III Inventory as a suspected skin senzitizer, the QSAR prediction confirms the skin senzitising and therefore in order to avoid unnecessary testing the substance will be classified as a Skin Senz. Cat 1.
Data source
Reference
- Reference Type:
- other: QSAR Prediction
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- - Software tool(s) used including version:
QSAR Toolbox 4.0
Database version: 4.0//3.4
- Model(s) used: Protein binding alerts for skin sensitization by OASIS v1.4
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information'
Test material
- Reference substance name:
- p-phenylene diisocyanate
- EC Number:
- 203-207-6
- EC Name:
- p-phenylene diisocyanate
- Cas Number:
- 104-49-4
- Molecular formula:
- C8H4N2O2
- IUPAC Name:
- 1,4-diisocyanatobenzene
- Test material form:
- solid: crystalline
Constituent 1
In chemico test system
- Details on the study design:
- Skin sensitisation (In chemico test system) - Details on study design:
QSAR Toolbox prediction for single chemical
Date: 17 Jan 2018
Author(s):
C ontact details:
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 1 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Target information
Structural information
SMILES:
O=C=Nc1ccc(cc1)N=C=O
Structure
Numerical identifiers
EC#: N/A
CAS#: 104-49-4
Other: N/A
Chemical names
Isocyanic acid, p-ph
enylene ester
1,4-diisocyanatobenz
ene
Benzene, 1,4-diisocy
anato-
Prediction summary
Predicted endpoint: EC3, S M W N; No effect specified; No species specified; No duration specified;
No guideline specified
Predicted value: Positive
Unit/scale: Skin sensitisation II (ECETOC)
Data gap filling method: Read-across analysis, executed via AW "Skin sensitization"
Summary: manually editable field
Not provided by the user
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 2 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Prediction details (I)
Predicted value: Positive
Predicted endpoint (OECD Principle 1 - Defined endpoint): Human Health Hazards -> Sensitisation ->
EC3S M W N -> in Vivo -> Skin
Prediction plot:
Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value
from the nearest 6 neighbours
Active descriptor: log Kow (calculated)
Data usage: Maximal value*
*When multiple values are available for the same chemical, their maximal value is taken in prediction
calculations
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 3 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Prediction details (II)
Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):
The prediction is based on 6 values, 6 of them (100%) equal to predicted value
Prediction confidence is measured by the p-value: 0.0313
Mechanistic interpretation: manually editable field
Not provided by the user
Adequacy of the prediction: manually editable field
Not provided by the user
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 4 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Target profiles
(OECD principle 5 - Chemical and biological mechanisms)
Profiles used for grouping/subcategorization
Protein binding alerts for skin sensitization by OASIS
v1.4 (primary grouping)
Acylation;
Acylation >> (Thio)carbamoylation of
protein nucleophiles;
Acylation >> (Thio)carbamoylation of
protein nucleophiles >> Isocyanates,
Isothiocyanates
Substance type (subcategorization) Discrete chemical;
Unspecified (predefined)
Protein binding alerts for skin sensitization by OASIS
v1.4 (subcategorization)
Acylation;
Acylation >> (Thio)carbamoylation of
protein nucleophiles;
Acylation >> (Thio)carbamoylation of
protein nucleophiles >> Isocyanates,
Isothiocyanates
log Kow (calculated): 3.19
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 5 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Analogue(s) selection
(OECD principle 3 - Applicability domain)
Database(s) used:
- Skin sensitization ECETOC
- Skin Sensitization
Category boundaries (applicability domain):
- Active descriptor(s) range:
- log Kow: from 2.59 to 5.22 target chemical is in domain
- Response range:
- EC3S M W N: from Positive to Positive
Profilers:
- Protein binding alerts for skin sensitization by
OASIS v1.4 (primary grouping)
target chemical is in domain
- Substance type (subcategorization) target chemical is in domain
- Protein binding alerts for skin sensitization by
OASIS v1.4 (subcategorization)
target chemical is in domain
Additional data pruning:
none
Manually eliminated data points:
none
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 6 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Data for analogues
Data for analogues are reported in a separate Excel file.
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 7 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Appendix: Grouping / subcategorization
Protein binding alerts for skin sensitization by OASIS v1.4 (primary grouping)
Description: Target:
Acylation >> (Thio)carbamoylation of protein
nucleophiles >> Isocyanates, Isothiocyanates
(Protein binding alerts for skin sensitization by
OASIS v1.4)
Acylation
Acylation >> (Thio)carbamoylation of
protein nucleophiles
Acylation >> (Thio)carbamoylation of
protein nucleophiles >> Isocyanates,
Isothiocyanates
Substance type (subcategorization)
Description: Target:
Differ from target by: At least one category Discrete chemical
Removed categories: Unspecified (predefined)
Protein binding alerts for skin sensitization by OASIS v1.4 (subcategorization)
Description: Target:
Differ from target by: At least one category Acylation
Removed categories: Acylation >> (Thio)carbamoylation of
protein nucleophiles
Acylation >> (Thio)carbamoylation of
protein nucleophiles >> Isocyanates,
Isothiocyanates
Results and discussion
In vitro / in chemico
Results
- Key result
- Run / experiment:
- other: QSAR prediction
- Parameter:
- other: QSAR
- Vehicle controls validity:
- not applicable
- Negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Remarks on result:
- positive indication of skin sensitisation
Any other information on results incl. tables
QSAR Toolbox prediction for single chemical
Date: 17 Jan 2018
Author(s):
C ontact details:
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 1 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Target information
Structural information
SMILES:
O=C=Nc1ccc(cc1)N=C=O
Structure
Numerical identifiers
EC#: N/A
CAS#: 104-49-4
Other: N/A
Chemical names
Isocyanic acid, p-ph
enylene ester
1,4-diisocyanatobenz
ene
Benzene, 1,4-diisocy
anato-
Prediction summary
Predicted endpoint: EC3, S M W N; No effect specified; No species specified; No duration specified;
No guideline specified
Predicted value: Positive
Unit/scale: Skin sensitisation II (ECETOC)
Data gap filling method: Read-across analysis, executed via AW "Skin sensitization"
Summary: manually editable field
Not provided by the user
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 2 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Prediction details (I)
Predicted value: Positive
Predicted endpoint (OECD Principle 1 - Defined endpoint): Human Health Hazards -> Sensitisation ->
EC3 <OR> S M W N -> in Vivo -> Skin
Prediction plot:
Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value
from the nearest 6 neighbours
Active descriptor: log Kow (calculated)
Data usage: Maximal value*
*When multiple values are available for the same chemical, their maximal value is taken in prediction
calculations
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 3 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Prediction details (II)
Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):
The prediction is based on 6 values, 6 of them (100%) equal to predicted value
Prediction confidence is measured by the p-value: 0.0313
Mechanistic interpretation: manually editable field
Not provided by the user
Adequacy of the prediction: manually editable field
Not provided by the user
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 4 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Target profiles
(OECD principle 5 - Chemical and biological mechanisms)
Profiles used for grouping/subcategorization
Protein binding alerts for skin sensitization by OASIS
v1.4 (primary grouping)
Acylation;
Acylation >> (Thio)carbamoylation of
protein nucleophiles;
Acylation >> (Thio)carbamoylation of
protein nucleophiles >> Isocyanates,
Isothiocyanates
Substance type (subcategorization) Discrete chemical;
Unspecified (predefined)
Protein binding alerts for skin sensitization by OASIS
v1.4 (subcategorization)
Acylation;
Acylation >> (Thio)carbamoylation of
protein nucleophiles;
Acylation >> (Thio)carbamoylation of
protein nucleophiles >> Isocyanates,
Isothiocyanates
log Kow (calculated): 3.19
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 5 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Analogue(s) selection
(OECD principle 3 - Applicability domain)
Database(s) used:
- Skin sensitization ECETOC
- Skin Sensitization
Category boundaries (applicability domain):
- Active descriptor(s) range:
- log Kow: from 2.59 to 5.22 target chemical is in domain
- Response range:
- EC3 <OR> S M W N: from Positive to Positive
Profilers:
- Protein binding alerts for skin sensitization by
OASIS v1.4 (primary grouping)
target chemical is in domain
- Substance type (subcategorization) target chemical is in domain
- Protein binding alerts for skin sensitization by
OASIS v1.4 (subcategorization)
target chemical is in domain
Additional data pruning:
none
Manually eliminated data points:
none
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 6 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Data for analogues
Data for analogues are reported in a separate Excel file.
Prediction of EC3, S M W N for 1,4-diisocyanatobenzene 7 / 7
QSAR Toolbox 4.0
Database version: 4.0//3.4
TPRF v4.0
Appendix: Grouping / subcategorization
Protein binding alerts for skin sensitization by OASIS v1.4 (primary grouping)
Description: Target:
Acylation >> (Thio)carbamoylation of protein
nucleophiles >> Isocyanates, Isothiocyanates
(Protein binding alerts for skin sensitization by
OASIS v1.4)
Acylation
Acylation >> (Thio)carbamoylation of
protein nucleophiles
Acylation >> (Thio)carbamoylation of
protein nucleophiles >> Isocyanates,
Isothiocyanates
Substance type (subcategorization)
Description: Target:
Differ from target by: At least one category Discrete chemical
Removed categories: Unspecified (predefined)
Protein binding alerts for skin sensitization by OASIS v1.4 (subcategorization)
Description: Target:
Differ from target by: At least one category Acylation
Removed categories: Acylation >> (Thio)carbamoylation of
protein nucleophiles
Acylation >> (Thio)carbamoylation of
protein nucleophiles >> Isocyanates,
Isothiocyanates
Applicant's summary and conclusion
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- The substance is in the Annex III Inventory as a suspected skin senzitizer, the QSAR prediction confirms the skin senzitising and therefore in order to avoid unnecessary testing the substance will be classified as a Skin Senz. Cat 1.
- Executive summary:
The substance is in the Annex III Inventory as a suspected skin senzitizer, the QSAR prediction confirms the skin senzitising and therefore in order to avoid unnecessary testing the substance will be classified as a Skin Senz. Cat 1.
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