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Von:Tobias Kind (
Betrifft:Re: Identifying Unknowns Using TSCA ---> its a nugget !
View: (This is the only article in this thread) | Original Format
Datum:2001-06-08 14:05:14 PST
"Little, James" wrote:

} We have had good success using the TSCA Inventory (list of chemical
} substances in use in the United States).  We employ either the MW or MF
} obtained by LC-MS data.  For more information, go to the section on NIST
} Search:  Standard PC Approach, and look for TSCA link.

...snip ...snip :-)
and now the important thing:

} "A Little Mass Spectrometry and Sailing":

Dear James,

Again - thank you very much.

Detailed instructions - its really fun (=work) to read all the new things.
I know TSCA is not CAS, but I found on-the-fly some interesting

A good example for a former "unknown" CAS  is:

Benzene, 1,1'-(2,2,2-trichloroethylidene)bis-
Formula: C14H11Cl3
MW: 284 CAS#: 2971-22-4 NIST#: NA

It was not found before. But now its here in "my house".
Really good together with the isotopic calculator and/or HRGCMS.

Another good example:
C16H35O2PS2: 0 hits before - 5 hits now.


But there's still a "large" gap.

If you look at some very "problematic" PAH-structures
like C21H14 you will only find a few substances in
NIST and Wiley but around 32 in ChemIDPlus with
detailed records and toxicological research since 30 or 40 years.

OK, they have all a molecular weight of 266 and spectra are
not very different. But to "know" about it is important.

Again I can go to the
Polycyclic Aromatic Hydrocarbon Structure Index from NIST
and search for all the 252-PAHs and can now calulate
and think about all possible isomers (252-1+15)....

But it takes time...

But its good to have some more substances now :-)

With kind regards
Tobias Kind

PS:  17831-67-3 was not found  :-(

PPS: Ahhh it was found in ISPRA at the
Existing Chemicals Bureau (former EINECS)


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