Key concepts and dossier
preparation, Part III
UVCB substances
Gabriele CHRIST
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UVCB substance
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Unknown or
Variable composition
Complex reaction product or
Biological origin
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UVCB substance
• Chemical composition
– No differentiation between main constituents and
impurities
– Identity of constituents should be given as far as known
– Known constituents > 10%
• IUPAC name
• CAS number and CAS name
• Typical concentration and concentration ranges
– Identification of constituents relevant for classification
and/or PBT assessment
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UVCB substance
• Naming according to
1. Source (starting material or species) and
2. Process (type of synthesis or refinement)
→ “Reaction products of [starting material IUPAC name]
and [starting material IUPAC name] and …”
– Other identification parameters
• Ratio of starting materials
• Relevant process conditions (solvent, temperature, …)
→ in the description
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UVCB substance - subtypes
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Biological source, refinement
Biological source, synthesis
Chemical or mineral source, refinement
Chemical or mineral source, synthesis
Specific types of UVCB substances
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Variation in carbon chain length
Substances obtained from oil or oil like sources
Enzymes
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UVCB substance
• Substances from Biological origin:
– natural oils, e.g. vegetable or fish oil
– natural dyes and pigments, e.g. henna or
natural indigo
– natural fragrances, obtained from essential oils e.g.
rose or jasmine or Chrysanthemum
– Source: plant/animal (species, genus, family)
– Process: extraction/isolation/purification
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UVCB substance - refinement
• Naming oils / extracts from Biological origin:
– Example: Chrysanthemum oil
Name: Chrysanthemum cinerariaefolium, Compositae, extract
Description: Oil obtained from crushed blossoms and
leaves by extraction with water:ethanol (1:10)
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How to create the dossier ?
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IUCLID 5 - Section 1.1
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IUCLID 5 –section 1.1
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IUCLID 5 – section 1.2
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IUCLID 5 – section 1.2
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IUCLID 5 – section 1.2
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IUCLID 5 – section 1.2
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IUCLID 5 – section 1.4
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UVCB substance - synthesis
• Naming oils / extracts from Biological
origin:
– Examples: Plant extracts - further reacted
1. Name:
Reaction products of Aloe barbadensis, ext. and
silver
2. Name:
Reaction products of Acacia mearnsi, ext., and
ammonium chloride and formaldehyde
Note: The description should contain information on the process, i.e.
type of synthesis, ratio of the starting materials and relevant
process conditions
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UVCB substance
• Chemical and mineral substances
– Reaction products with poorly predictable and/or
variable composition
– Source: Starting materials
– Process: Chemical reaction type, e.g. esterification,
alkylation, hydrogenation
→ “Reaction products of [starting material IUPAC name] and [starting
material IUPAC name] and …”
→ “Esterification products of [starting material IUPAC name] and
[starting material IUPAC name] and …”
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UVCB substance - refinement
• Chemical or mineral source
– Clay, e.g. kaolin or bentonite
– Concentrates or melts, e.g. metallic minerals
– Residues of metallurgic processes, e.g. slags
– Source: Mineral or ores
– Process: Physical processing, smelting, heat
treatment or various metallurgic processes
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UVCB substance - refinement
• Naming of substances from a chemical or mineral
source:
• Example: Clay
– Name: Kaolin, calcined
– Description: The product of high temperature calcination (above
450°C (842°F)) of naturally occurring kaolin, a hydrated aluminum
silicate, resulting in the evolution of water and the formation of new
substances depending upon the calcination temperatures
employed.
• Example: Slags
– Name: Slags, ferroboron-manufg.
– Description: By-product from production of ferroboron alloy that is a
composite of oxides of aluminum, boron and iron.
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UVCB substance – synthesis
Naming of substances from a chemical or mineral source:
• Example: Inorganic substance
– Name: Reaction products of calcium hydroxide and iron (III)
oxide and magnesium hydroxide
• Example: Clays – further reacted
– Name: Reaction products of fired clays and hydrated lime and
wheat flour
Note: The description should contain information on the process, i.e.
type of synthesis, ratio of the starting materials and relevant
process conditions
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UVCB substance – specific types
•
•
•
Variation in carbon chain length
Substances obtained from oil or oil like sources
Enzymes
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UVCB substances – specific types
Variation in carbon chain length
• Identifiers and naming convention:
– Length of the carbon chain (carbon number)
– Saturation
– Structure (linear and/or branched)
– Position of the functional group
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UVCB substances – specific types
Variation in carbon chain length
• Naming by using descriptors:
– Alkyl descriptor
• C6-18 (even numbered, C18 unsaturated)
• C8-12 (linear and branched)
– Functionality descriptor
– Amine or alcohol or fatty acids
– Salt descriptor
• Potassium or sodium or chloride or sulfate
• Example: C8-18 (even numbered, C18 unsaturated)
alkyl sulfonate, sodium salt
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UVCB substances – specific types
Variation in carbon chain length
• Important to know when naming by using
descriptors:
• Alkyl descriptor specification
– If not indicated:
linear, saturated, all chain lengths present
– Otherwise specify:
branched, unsaturated, C18 unsaturated, even
numbered, …
• Alkyl descriptor scope
– Chain length range ≠ natural source description
– C8-20 ≠ C12-18 (range ≠ narrow range)
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UVCB substance – specific types
Obtained from oil or oil like source
• Substance obtained from
– oil (petroleum substances), e.g. crude oil or any
specific refinery stream
or
– oil like sources, e.g. coal
• Combination of processes; e.g. distillation followed
by cracking
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UVCB substance – specific types
Obtained from oil or oil like source
Identification by
• Starting material (e.g. stream source)
• Process(es) (26 processes identified for EINECS)
• Boiling range (or other physchem properties, e.g.
viscosity)
• Carbon range
– carbon count refers to all carbons in a molecule
– defined ranges for certain processes, narrower ranges are
covered
• Typical composition
– “aliphatic hydrocarbon” and/or “aromatic hydrocarbon”,
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…
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UVCB substance – specific types
Obtained from oil or oil like source
• Example: petroleum distillates
– Name: Distillates (petroleum), full-range straight-run middle
– Description: A complex combination of hydrocarbons produced by
the distillation of crude oil. It consists of hydrocarbons having carbon
numbers predominantly in the range of C9 through C25 and boiling
in the range of approximately 150°C to 400°C (320°F to 752°F)
• Example: coal distillates
– Name: Distillates (coal tar), gasification, middle
– Description: A distillate obtained from bituminous coal pressure
gasification tar and boiling in the range of approximately 170°C to
240°C (338°F to 464°F). Composed primarily of indene/indan
homologs, naphthalene and homologs, aliphatic and naphthenic
hydrocarbons, as well as phenol and homologs.
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UVCB substance – specific types
Enzymes
Enzyme
• Main identifier is catalytic
activity
• Naming according to
International Union of
Biochemistry and
Molecular Biology
(IUBMB) nomenclature
• http://www.chem.qmul.ac.
uk/iubmb/nomenclature/
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EC 1
Oxidoreductases
EC 2
Transferases
EC 3
Hydrolases
EC 3.1
Acting on ester bonds
EC 3.2 Glycosylases
EC 3.2.1 Glycosidases
EC 3.2.1.1 α-amylase
…
…
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UVCB substance – specific types
Enzymes
• Examples: Oxidoreductases
• With NAD+ or NADP+ as acceptor
– EC 1.1.1.1 alcohol dehydrogenase
– EC 1.1.1.21 aldehyde reductase
– EC 1.1.1.27 L-lactate dehydrogenase
• With oxygen as acceptor
– EC 1.1.3.4 glucose oxidase
– EC 1.1.3.11 L-sorbose oxidase
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Summary – UVCB substance
1.1* Naming according to
1. Source (starting material or species) and
2. Process (type of synthesis or refinement) and other identification
parameters
1.2* Chemical composition
– No differentiation between main constituents and impurities
– Identification of constituents ( > 10%) and those relevant for
classification and/or PBT assessment
– Additional identifiers for specific types of UVCB substances
1.4* Analytical data
– Spectroscopic and chromatographic data
* section in IUCLID
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