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chemical compound

vr.tr.chemical-compound · thing-q11173

Let an agent identify compounds by name, formula and identifiers, and carry their hazards and regulatory status, without giving instructions for making dangerous compounds.

Thing Registry Physical world and living systems PHY.MAT
Bundle → Layer → Finding → QuestionsClassifiersWhat it isWhy it existsDistinguishing featuresWhat robots and AI may and may not doMoral aspectsOwnersLinks to other meta-modelsIdentity and identifiersDirect propertiesRecognitionCapabilities and actionsHazards and failure modesStandards and interfacesContext of useSources

Bundle → Layer → Finding → Questions Filled

4 bundles · 8 layers · 8 findings · 16 questions

Identity Which compound.

Identifiers

CAS, InChIKey, names.

Identifiers

The identifiers and names.

  1. What are its CAS number, InChIKey and IUPAC name? provenance
  2. Which trivial names refer to it? definition

Structure

Formula and structure.

Structure

Molecular formula and structure.

  1. What are its formula and structure? definition
  2. Does it have isomers that must be distinguished? boundary
Properties Physical and chemical properties.

Physical properties

State, melting and boiling points.

Physical data

Key physical properties.

  1. What are its state, melting point and boiling point? measurement
  2. How soluble is it? measurement

Reactivity

Stability and incompatibilities.

Reactivity

Stability and what it reacts with.

  1. Is it stable, and what is it incompatible with? boundary
  2. How should it be stored? action
Hazards Harm to people and environment.

Classification

GHS hazard classes.

Hazard classification

The classification and its source.

  1. How is it classified under GHS, according to which source? provenance
  2. What exposure limits apply? measurement

Limits on assistance

What not to provide.

Assistance limits

Requests to decline.

  1. Would providing synthesis detail make harm easier? boundary
  2. What safe information can be given instead? action
Regulation and use Legal status and uses.

Regulatory status

Registration and restrictions.

Regulatory status

Registration and restrictions.

  1. Is it registered, restricted or banned in this jurisdiction? boundary
  2. Which rules govern transport? provenance

Uses

Applications.

Uses

Main applications.

  1. What is it used for? definition
  2. Are safer alternatives available? action

Classifiers Filled

Family
Thing Registry
Category
Physical world and living systems
Entry kind
thing
Plane
PHY
Domain
PHY.MAT

What it is Filled

A substance composed of two or more different chemical elements chemically bonded in fixed proportions, with a defined structure and properties different from its elements.

Why it exists Filled

Let an agent identify compounds by name, formula and identifiers, and carry their hazards and regulatory status, without giving instructions for making dangerous compounds.

Distinguishing features Filled

  • Two or more elements in fixed proportions, unlike mixtures
  • Held together by chemical bonds, ionic or covalent
  • Properties differ from those of its elements
  • Identified by structure; names can be ambiguous

What robots and AI may and may not do Filled

Must not

  • Assist with making, concentrating or weaponising a dangerous compound.
  • Identify a compound by an ambiguous common name where confusion could cause harm.
  • Advise mixing, disposing of or releasing compounds outside the safety data and the law.
  • Help evade controls on regulated substances or precursors.

Only with a human decision

  • Releasing a compound to the environment or disposing of it in bulk.
  • Supplying a regulated or hazardous compound to someone.

May

  • Identify a compound by its systematic name and registry identifiers.
  • Report hazard classes, safety data and storage rules from official safety data sheets.

Moral aspects Filled

  • Chemical knowledge heals and harms; agents must keep it on the side of safety.
  • Persistent compounds burden people and ecosystems far from where they were used.

Who is affected

  • Workers and users
  • Communities near production and disposal
  • Ecosystems

Owners Filled

Steward

The manufacturer or importer that places it on the market; chemicals regulators set the rules.

Master systems

  • Chemical substance registries kept by regulators

Links to other meta-models Filled

parent

  • Q578779 - registry parent class

related

  • chemical substance - pure substance
  • chemical element - elements bonded together
  • chemical reaction - reactions form and break compounds
  • mixture - a mixture has variable composition

What else AI and robots need to interact with it Filled

Identity and identifiers required Filled

  • Vercy registry: vr.tr.chemical-compound
  • Wikidata: Q11173 (https://www.wikidata.org/wiki/Q11173)
  • CAS Registry Number: digits-digits-digit unique substance identifier
  • InChI and InChIKey: structure-based strings IUPAC structure identifiers
  • PubChem CID: numeric open database id

Direct properties required Filled

  • molar mass: 2 upward g/mol
  • melting and boiling points: wide range degrees C - part of identification

Recognition required Filled

  • Name, formula and CAS number on labels and safety data sheets
  • Hazard pictograms under GHS
  • Appearance is unreliable; analysis identifies compounds
  • Solids, liquids or gases of every colour; appearance is not diagnostic.

Capabilities and actions required Filled

  • identify it, by formula, structure and registry numbers
  • measure its properties
  • make or break it, through chemical reactions
  • register and label it, under chemical regulation

Hazards and failure modes required Filled

  • Toxicity, flammability and reactivity
  • Misidentification from ambiguous names
  • Environmental persistence
  • Assistance with synthesis of dangerous compounds, which an agent must decline

Standards and interfaces required Filled

  • IUPAC nomenclature
  • EU REACH and CLP regulations
  • US TSCA
  • UN GHS classification and labelling

Context of use required Filled

  • Almost all of chemistry, materials, medicine and industry uses compounds.
  • organic and inorganic compounds
  • ionic, covalent and coordination compounds
  • by function: acids, bases, salts, oxides
  • polymers and biomolecules

Sources Filled

  1. Wikidata item Q11173: chemical compound - identity and sense of the item
  2. Wikipedia: Chemical compound - general description of the item

Open questions

  • Should compounds be registered as instances with CAS and InChIKey?
  • How should hazard classification be linked per jurisdiction?
  • How should agents handle requests about hazardous compounds consistently?

Machine files

Card as JSON Specification Card backlog vercy.card/1

Provenance

thing registry research (pass 2) · unreviewed

Built from: models/things/publications/thing-q11173/spec.json