Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 225-677-1 | CAS number: 5005-36-7
Endpoint summary
Administrative data
Key value for chemical safety assessment
Effects on fertility
Description of key information
Reproductive toxicity on rat (male and female) of the target Phenyl(pyridin-2-yl)acetonitrile was estimated by Leadscope QSAR probabilistic model.
Toxicity to reproduction: other studies
Additional information
Leadscope model for reproductive toxicity on rat estimates probability that a compound will result positive in a reproductive toxicitytes test on rats (males and females). Leadscope results include a reproductive toxicity prediction (positive,negative or not in domain), a positive prediction probability and two parameters which assess the reliability of the prediction: 1)ModelFeaturesCount,i.e.,containing structural model features that are present in the prediction model; 2)30%SimilarityTrainingNeighboursCount,i.e.number of training compounds with at least 30% similarity. It is to note that two separate models formale (ReproRatMale) and female (ReproRatFemale) mice are available. Additionally, for the endpoint reproductive toxicity on rat female, four QSAR models are generated with a balance of positive and negative compounds and the results are calculated as an average of the four models (weigh of evidence model).
Leadscope FDA Model Applier prediction for reproductive toxicity on rat (both males and females) resulted to be NEGATIVE, since the positive prediction probability is equal to 0.22 (male) and 0.21 (female). Since at least four features were found, it was concluded that Phenyl(pyridin-2-yl)acetonitrile is represented by the models. Additionally, the majority of the identified features are mainly represented in negative training compounds. The robustness of the prediction was further evaluated by examining compounds similar to the target from the training set. While this information does not take part to the prediction, it provides the complementary means to see how similar compounds are predicted and what the experimental values of similar compounds are. One structure from the training set of Repro Rat Male model and two structures from the training set of Repro Rat Female model were identified as analogues to Phenyl(pyridin-2-yl)acetonitrile (similarity > 30%). However, these compounds exhibit little similarity with respect to the target Phenyl(pyridin-2-yl)acetonitrile (similarity index lower than 0.5). Based on these considerations, Leadscope predictions were assessed as borderline reliable.
Justification for classification or non-classification
Leadscope FDA Model Applier prediction for reproductive toxicity on rat (both males and females) resulted to be NEGATIVE, but
the predictions were assessed as borderline reliable.
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
