Toxtree Module: Cramer rules with extensions

Available since ToxTree 1.60

Cramer rules with extensions: This plug-in is a copy of the original plug-in, plus minor extensions. Like the Cramer plug-in, this plug-in works by assigning compounds to Class I, II, or III, according to the rules from Cramer, and some extra ones. Several compounds were classified by Munro in 1996 as Class I or Class II compounds according to the Cramer rules, even though Munro reported low NOEL values upon oral administration (indicating relatively high toxicity). To overcome such misclassifications, five rules have been introduced to capture the possible toxicity of these compounds;

Screenshots: Main screen , Decision tree

• Comparison with Cramer rules

This module is extending the original Cramer scheme with additional 5 questions (Q40-44) addressing functional groups such as phosphates, benzene-like substances, divalent sulphurs and unsaturated heteroatom moieties.

References

• Cramer GM, Ford RA, Hall RL (1978) Estimation of Toxic Hazard - A Decision Tree Approach. J. Cosmet. Toxicol. 16, 255-276.

• Patlewicz G, Jeliazkova N, Safford RJ, Worth AP, Aleksiev B. (2008) An evaluation of the implementation of the Cramer classification scheme in the Toxtree software. SAR QSAR Environ Res. ;19(5-6):495-524.

• I.C. Munro, R.A. Ford, E. Kennepohl, and J.G. Sprenger, Correlation of structural class with No-Observed-Effect Levels: A proposal for establishing a threshold of concern, Food Chem. Toxicol. 34 (1996), pp. 829-867.

• User manual

• Lapenna S & Worth A (2011), Analysis of the Cramer classification scheme for oral systemic toxicity - implications for its implementation in Toxtree. EUR 24898 EN. Publications Office of the European Union, Luxembourg

For developers

• Source

• Maven artifact

<dependency>
  <groupId>toxtree</groupId>
  <artifactId>toxtree-cramer2<artifactId>
  <version>3.1.0</version>
</dependency>

• Repository

<repository>
        <id>ambit-releases</id>
        <url>https://nexus.ideaconsult.net/content/repositories/releases</url>
   </repository>

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