Salt and/or ester parent identification algorithm not guaranteed

[adrian]

The algorithm used to detect parents of a salt and/or ester works when nomenclature conventions are followed and the name is relatively simple!

However, in some cases it is necessary to examine the molecular structure to determine the parent chemicals.

Because the algorithm does not possess human judgement and cannot examine molecular structure this ticket calls for a workaround. The program flow was:

• If "reaction product" is in the name do nothing. This also catches "reaction products" (plural). It is up to the user (Author) to understand the chemical characteristics and manually add hazards.

• Detect "salts" and/or "esters" (ie., plural) in the chemical name and if detected create a Note entitled "Salts or esters" indicating the user needs to understand the chemical characteristics and manually add hazards.

• Detect "salt" and/or "ester" (ie., singular) in the chemical name and if detected work out a list of two or more parent names and ...

• For each parent name in the list, check Chemintro's embedded references and if found, include that parent's hazards among the chemical hazards, auto-documenting them in a Note entitled "Salt and/or ester parent hazards"

This ticket adjusts/extends the program flow so that:

• In the case of "reaction product", auto-create a Note indicating the software will not attempt to detect any hazards and the user is reponsible for doing so.

• When creating a Note entitled "Salts or esters" add a line to the note indicating the software will not attempt to detect any hazards and the user is reponsible for doing so.

• In all cases where a note entitled "Salt and/or ester parent hazards" is auto-created, an extra line is added which indicates not all parents may have been detected and it is the responsibility of the user to manually attach parent hazards if necessary.

• For all such Notes which mention user responsibility (previous three dot points), add a rider to the effect that examination of the molecular structure may be necessary to determine the actual parent chemicals.

• For all such Notes which mention user responsibility, add an acknowledgment suffix detectable by the system and which requires the user to physically acknowledge it.

[Mike Dewhirst]

The adjusted Note outcomes are as follows:

Reaction products and Salts and esters

15 September 2022

The software does not attempt to deduce 'parent' chemical hazards for 
this chemical. Accordingly you must take responsibility for ensuring 
appropriate hazards are added (above) on this page.

It may be necessary to examine the molecular structure. There is a 
'Chemical structure' field for that purpose in the 'Auto-collected 
and structural information' section above.

This note might be a suitable place to document your reasons.

Not yet acknowledged
Please remove 'Not yet' to acknowledge the above message.

Salt and/or ester parents

16 September 2022

Parents: Acetic acid CAS 64-19-7 and cadmium hydroxide CAS 21041-95-2

H360 --> May damage fertility or the unborn child <specify effect> <route>
H340 --> May cause genetic defects <route>
H314 --> Causes severe skin burns and eye damage
H301 --> Toxic if swallowed
H372 --> Causes damage to organs <specify effect> through prolonged or repeated exposure <route>
H302 --> Harmful if swallowed
IC-R.S1.2.4.01 --> Contains arsenic, cadmium, lead or mercury
H400 --> Very toxic to aquatic life
IC-R.S1.2.4.13 --> Industrial chemical (other than a polymer) that does not meet the criteria for ready biodegradability

Please be aware that the software may fail to deduce any or all 
parent chemicals of this chemical in cases of non-conventional 
nomenclature or significantly complex chemistry. Accordingly you 
must take responsibility for ensuring appropriate hazards are added
(above) on this page.

It may be necessary to examine the molecular structure. There is a
'Chemical structure' field for that purpose in the 'Auto-collected 
and structural information' section above.

This note might be a suitable place to document your reasons.

Not yet acknowledged
Please remove 'Not yet' to acknowledge the above message.

[Mike Dewhirst]

Since the 24 April 2024 Rule change, the salt/ester question became somewhat trickier because AICIS now nominate particular chemicals in which they have an interest in their salts and esters.

Initial research indicates we might be able to solve these salt/ester detection problems with software which examines the SMILES and/or Standard InChI structure identifiers. After some more research we will decide whether to re-open this ticket or not.