Chemical Data Base Structure:

The chemical data base is represented by the same open and flexible object structure used for the risk objects; this data structure, i.e., the set of attributes describing a chemical, can be changes by simply changing the declataion in the object data TABLE and inserting the corresponding data field for ALL chemicals.

The main data base is located, by default, in ./data/object/chem/ChemDB. Please note that for all attributes (the E fields in the data TABLE below), a corresponding Descriptor must be defined, by default in ./data/KB/ChemDBDescriptors.

The basic syntax of the data TABLE ChemDB is as folows:

#####################################################################
### Chemical DataBase object
###
NA  ChemDB
ID  standard
ME  Meta Information 1                 # meta information 1
ME  Meta Information 2                 # ...
ME  Meta Information n                 # meta information n
AU  patel   Thu Feb 23 12:45:55 1995   # automatically inserted

#####################################################################
TABLE ChemDB
E chemical_name           # short name for selectors
E CAS_Number
E EC_Number
E UN_Number
E Kemler
E formula
E Seveso_II
E wtmol
E health_risk
E toxicity
E flammability
E reactivity
E contact
E specific_gravity
E boiling_point
E melting_point
E vapor_density
E heat_of_vaporization
E coeff_a
E coeff_b
E coeff_c
E solubility
E diffusivity
E flash_point
E flam.limit_min
E flam.limit_max
E SYMBOL_1
E SYMBOL_2
E HAZARD_1
E HAZARD_2
E HAZARD_3
E HAZARD_4
E long_name
E msds_link

A specific instance, i.e., the actual data for a chemical, here Benzene, look like this:

#############################################################
D benzene
 71-43-2        # CAS number
 200-753-7      # EC number
 1114           # UN number
 33             # Kemler
 C6H6           # formula
 2_Toxic        # Seveso_II
 78.1           # wtmol
 extreme        # health risk
 high           # toxicity
 severe         # flammability
 none           # reactivity
 slight         # contact risk
 0.88           # specific gravity
 80.0           # boiling point
 6.0            # melting point
 2.77           # vapor density
 *undef*        # vapht
 *undef*        # a
 *undef*        # b
 *undef*        # c
 none           # solubility
 *undef*        # diffusivity
 -11.0          # flash point
 0.3            # flammability, lower limit
 8.0            # flammability, upper limit
 F100.gif       # first symbol
 T100.gif       # second symbol
 3              # Hazard diamond, health
 3              # Hazard diamond, fire
 0              # Hazard diamond, reaction
 0              # Hazard diamond, special instruction
 the_very_long_version_of_the_name_benzene        # long name
 benzene.msds
###############################################################

Each data TABLE element has one data item, number or symbol; unknown or missing values are identified by the string *undef*. Please note that this string is, in turn, defined as a default value in the directory ./defaults:

rtxps.txt:*undefval: *undef*

Please note that some of the data items in the data structure are special, i.e., they are NOT Descriptors like the majority of the values, but interpreted by some function.

These special data are hidden from te display list. The number of hidden data items, i.e., that are interpreted and not displayed in the data list, is defined in the following defaults:

chemicals:*.chempage.nhidden:         8
chemicals:*.chempopup.nhidden:        8
evapgui:*.evapgui.chemsym.nhidden:    8

They are (in the current implementation):

E SYMBOL_1 defines the first of two icons to be drawn in the header field of teh substance display; the icon referenced is expected to be located in one of the data trees identified by the variable images-search-path defined in the main CONFIG file of the system.
E SYMBOL_2 as above, second symbol/icon.
E HAZARD_1 define the values in the four fileds of the Hazard Diamond
E HAZARD_2
E HAZARD_3
E HAZARD_4
E long_name defines the (optional) long name of the chemical for display in the header bar.
E msds_link identifies a hypertext file that is being displayed as the main textual/graphical description of the chemical, usually an MSDS file that may contain hyperlinks to individual MSDS sections for the substance. The field referenced is expected to be located in one of the data trees identified by the variable explain-search-path defined in the main CONFIG

There are additional data that are being interpreted fopr the display of the chemical page; they are, however, also Descriptors, and thus displayed as part of the list of attributes.

These are:

E UN_Number is displayed as a black number in the upper field of the organce transportation placard;
E Kemler is displayed as a black number in the lower field of the orange transportation placard; the number is also used to retrieve and display a sentence from the file: ./data/objects/chem/Kemler.txt, which associates a verbal description of the chemical property class with the Kemler Number:

# Kemler number
2: gas under pressure or from chemical reaction
3: flammable liquids, vapors und gases
4: flammable solids
5: oxydizing
6: toxic or contagious
7: radioactive
8: corrosive
9: explosive, spontaneous reactions
20: inert gas
22: cooled gas
223: cooled flammable gas
225: cooled oxydizing gas
23: flammable gas
236: flammable gas, toxic
30: flammable liquid (flashpoint between 23 to 61 C)
33: highly flammable liquid (flash point below 23 C)
633: toxic and highly flammable
66:  very toxic substance