META V. A model of photodegradation for the prediction of photoproducts of chemicals under natural-like conditions.

Abstract:

:Our goal was to create a photodegradation model based on the META expert system [G. Klopman, M. Dimayuga, J. Talafous, J. Chem. Inf. Comput. Sci. 34 (1994a) 1320-1325]. This requires the development of a dictionary of photodegradation pathways. Equipped with such a dictionary, we found that META successfully predicts degradation pathways of organic compounds under UV light. Our model was tested on a wide range of industrial compounds for which literature data exists. The results were excellent as the hit/miss ratio was better than 92%. This work complements our previous elaboration of equivalent mammal metabolism, aerobic and anaerobic biodegradation models.

journal_name

Chemosphere

journal_title

Chemosphere

authors

Sedykh A,Saiakhov R,Klopman G

doi

10.1016/s0045-6535(01)00007-8

subject

Has Abstract

pub_date

2001-11-01 00:00:00

pages

971-81

issue

6-7

eissn

0045-6535

issn

1879-1298

pii

S0045-6535(01)00007-8

journal_volume

45

pub_type

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